25054603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 48 49 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 55 55 55 55 56 56 57 57 58 58 59 59 59 60 60 60 61 61 61 62 62 62 63 63 63 64 64 64 65 65 65 66 66 66 67 67 67 68 68 68 69 69 69 70 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 77 78 78 78 79 79 79 80 80 80 81 81 81 82 82 82 83 83 83 84 84 84 85 85 85 86 86 86 87 87 87 88 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 96 97 98 98 98 99 99 99 100 100 100 101 101 102 102 103 103 104 104 104 105 105 105 106 106 106 107 107 107 108 108 108 109 109 109 110 111 112 113 113 113 114 114 114 115 115 115 116 116 116 117 117 117 118 118 118 119 119 119 120 120 120 121 121 121 122 122 122 123 123 123 124 124 124 125 125 125 126 126 126 127 127 127 128 128 129 129 130 130 131 131 131 132 132 132 133 133 133 134 134 134 135 135 135 136 136 136 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 149 150 150 150 151 151 151 152 153 154 155 155 156 156 157 157 161 161 162 162 163 163 164 164 165 165 166 166 167 167 167 168 168 168 169 169 169 170 171 172 92 140 93 141 94 142 95 96 97 140 149 141 150 142 151 137 314 138 315 139 316 137 138 139 143 155 144 156 145 157 146 329 147 330 148 331 152 332 153 333 154 334 155 167 156 168 157 169 158 341 159 342 160 343 158 159 160 161 350 162 351 163 352 164 353 165 354 166 355 170 356 171 357 172 358 173 359 174 360 175 361 173 174 175 56 59 65 98 57 60 66 99 58 61 67 100 56 62 86 104 57 63 87 105 58 64 88 106 95 176 96 177 97 178 74 83 107 75 84 108 76 85 109 68 71 179 69 72 180 70 73 181 71 182 183 72 184 185 73 186 187 92 122 123 93 124 125 94 126 127 188 189 190 191 192 193 77 110 78 111 79 112 80 113 194 81 114 195 82 115 196 89 116 131 90 117 132 91 118 133 89 197 198 90 199 200 91 201 202 101 203 204 102 205 206 103 207 208 209 210 211 212 213 214 101 215 102 216 103 217 110 111 112 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 119 254 255 120 256 257 121 258 259 128 260 261 129 262 263 130 264 265 128 134 137 129 135 138 130 136 139 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 143 308 144 309 145 310 146 311 147 312 148 313 152 317 153 318 154 319 152 158 320 153 159 321 154 160 322 323 324 325 161 326 162 327 163 328 164 335 165 336 166 337 170 338 171 339 172 340 170 173 344 171 174 345 172 175 346 347 348 349 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 50 56 65 59 98 2 1 51 57 66 60 99 2 1 52 58 67 61 100 2 1 53 56 86 62 104 2 1 54 57 87 63 105 2 1 55 58 88 64 106 2 1 56 50 53 95 176 1 1 57 51 54 96 177 1 1 58 52 55 97 178 1 1 59 50 74 83 107 1 1 60 51 75 84 108 1 1 61 52 76 85 109 1 1 62 53 71 68 179 2 1 63 54 72 69 180 2 1 64 55 73 70 181 2 1 77 74 80 113 194 1 1 78 75 81 114 195 1 1 79 76 82 115 196 1 1 80 77 89 116 131 1 1 81 78 90 117 132 1 1 82 79 91 118 133 1 1 92 2 101 68 215 2 1 93 3 102 69 216 2 1 94 4 103 70 217 2 1 119 113 128 134 137 1 1 120 114 129 135 138 1 1 121 115 130 136 139 1 1 140 2 8 143 308 1 1 141 3 9 144 309 1 1 142 4 10 145 310 1 1 143 17 140 146 311 1 1 144 18 141 147 312 1 1 145 19 142 148 313 1 1 146 20 152 143 317 2 1 147 21 153 144 318 2 1 148 22 154 145 319 2 1 149 8 152 158 320 1 1 150 9 153 159 321 1 1 151 10 154 160 322 1 1 152 23 146 149 323 1 1 153 24 147 150 324 1 1 154 25 148 151 325 1 1 155 17 161 26 326 2 1 156 18 162 27 327 2 1 157 19 163 28 328 2 1 161 35 155 164 335 1 1 162 36 156 165 336 1 1 163 37 157 166 337 1 1 164 38 170 161 338 2 1 165 39 171 162 339 2 1 166 40 172 163 340 2 1 167 26 170 173 344 1 1 168 27 171 174 345 1 1 169 28 172 175 346 1 1 170 41 164 167 347 1 1 171 42 165 168 348 1 1 172 43 166 169 349 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 25.1702 6.6036 24.2336 26.58 9.3987 27.0286 24.8849 5.7434 23.3734 24.8479 15.2866 32.9166 25.5876 13.7767 31.4067 24.1011 4.8678 22.4977 26.58 3.1396 20.7695 24.8479 3.1473 20.7773 23.1159 3.1357 20.7657 25.7139 5.7511 23.3811 22.2498 4.0191 21.6491 23.1159 4.86 22.49 28.312 3.1242 20.7541 28.312 1.396 19.0259 26.58 0.5357 18.1657 24.8479 1.4075 19.0375 23.9819 11.1307 28.7607 27.481 9.3547 26.9847 26.6049 10.2647 27.8947 26.6169 11.9967 29.6267 27.4772 9.3466 26.9766 27.5049 11.1468 28.7767 28.393 8.4112 26.0412 27.5175 10.2487 27.8787 28.405 11.9967 29.6267 26.6092 12.8907 30.5206 26.5891 13.7967 31.4267 27.4851 12.8907 30.5206 28.3852 8.4278 26.0578 25.655 13.7967 31.4267 28.3892 7.4716 25.1016 26.58 10.2647 27.8947 25.749 11.7735 29.4035 28.4652 7.48 25.1099 25.6424 9.3624 26.9924 25.7408 12.3389 29.9688 28.4626 11.1307 28.7607 25.7451 12.8656 30.4956 25.6352 14.7405 32.3705 27.4893 13.7967 31.4267 25.6143 7.9146 8.9146 25.5445 26.5445 28.5175 28.0242 14.7405 32.3705 26.5476 14.6666 32.2966 28.3453 13.2868 30.9167 24.6144 14.2867 31.9167 25.101 5.7396 23.3695 25.7139 4.8716 22.5016 25.7139 4.0075 21.6375 24.8479 4.8793 22.5093 23.9819 4.0114 21.6413 23.9819 3.9998 21.6298 26.58 4.8832 22.5131 23.1159 3.996 21.6259 27.446 3.128 20.758 27.446 2.2678 19.8977 25.7139 2.2639 19.8939 26.58 1.4037 19.0337 24.8479 11.0008 28.6308 27.3514 9.3499 26.9799 28.2443 11.3648 11.7559 28.9948 29.3859 29.005 28.5953 9.8514 10.6497 27.4814 28.2797 28.6208 29.0146 13.6202 31.2501 25.8631 12.4861 13.2843 30.1161 30.9143 28.592 28.9965 8.836 8.0379 26.466 25.6679 25.4527 25.0429 14.0058 14.4076 31.6358 32.0376 28.9997 28.6005 7.4704 24.5664 27.1175 11.2985 12.172 12.2484 28.9285 29.802 29.8784 28.5752 29.0753 28.3551 7.2754 6.8683 24.9054 24.4983 25.0328 25.4266 9.9824 9.3672 8.7424 27.6123 26.9971 26.3724 26.0529 25.2051 25.4287 11.7563 12.551 12.9214 29.3862 30.1809 30.5514 28.3573 29.0736 28.5679 11.1307 28.7607 25.207 12.6431 12.2573 30.2731 29.8873 25.0224 25.4375 14.9496 15.3514 32.5796 32.9814 28.0998 27.7006 7.3764 7.6066 8.4527 8.3788 9.2266 9.4503 25.0064 25.2366 26.0827 26.0088 26.8566 27.0803 28.5222 29.1374 28.5127 27.4896 28.3383 28.5587 15.3514 14.9496 32.9814 32.5796 26.9431 26.1448 14.3607 15.2059 14.9725 31.9907 32.8359 32.6024 28.6615 28.8786 28.0291 13.8201 12.9706 12.7534 31.4501 30.6005 30.3834 24.6049 23.9945 24.624 5.7372 23.3671 25.7139 4.3335 21.9635 25.7139 15.5904 33.2204 25.2694 3.4718 21.1018 24.311 5.4174 23.0474 23.9819 4.0138 21.6437 23.4449 4.0022 21.6322 27.1169 2.6038 20.2338 24.311 2.6092 20.2391 23.1159 3.9936 22.1641 27.9829 2.5899 20.2199 27.446 5.7535 23.3835 21.7129 2.2702 19.9001 25.177 1.7282 19.3582 26.043 4.8577 22.4876 28.312 2.586 20.216 28.8489 1.3936 19.0236 27.1169 0 17.63 25.3848 0 15.2961 26.2976 8.8595 18.8484 29.8499 13.0497 16.7994 27.8009 8.8595 21.408 32.4095 19.4314 22.2566 33.2581 18.5423 14.3027 25.3043 6.8595 15.3094 26.3109 5.8595 17.3094 28.3109 6.8595 14.3094 25.3109 5.3595 18.7994 29.8009 8.3595 18.806 29.8076 9.8595 12.3028 23.3043 5.8595 11.3094 22.311 3.8595 12.3161 23.3176 2.8595 13.8194 24.8209 2.8595 15.3161 26.3176 4.3595 16.8484 27.8499 13.5597 16.8415 27.8431 12.0148 17.3484 28.3499 13.0564 17.3484 28.3499 14.5597 15.7999 26.8015 11.4905 15.8069 26.8084 13.0564 15.2502 26.2517 10.4056 15.2791 26.2806 12.0148 18.3484 29.3499 15.0563 18.8831 29.8846 16.0978 18.3692 29.3707 16.629 16.8137 27.8152 15.07 17.4056 28.4071 11.4905 17.3276 28.3291 16.1117 15.7927 26.7942 9.8595 18.3484 29.3499 13.553 16.0823 27.0839 13.7371 16.8777 27.8792 10.4056 17.8415 28.843 12.5181 16.4087 27.4102 14.3898 18.8484 29.8499 14.553 19.9678 30.9693 16.6147 18.9044 29.906 17.714 20.5247 31.5262 17.6995 14.3823 14.3861 25.3838 25.3876 10.4133 9.5434 19.9894 30.9909 18.2528 17.8759 28.8774 17.139 21.3849 32.3864 17.6841 21.3964 32.3979 18.5577 15.7994 26.8009 8.3595 15.3027 26.3042 7.3595 15.8061 26.8076 6.8595 17.3027 28.3042 8.3595 16.8061 27.8076 7.3595 13.8061 24.8076 5.8595 18.3027 29.3042 8.8595 12.8061 23.8076 5.3595 12.3094 23.3109 4.3595 13.8128 24.8143 4.3595 12.8128 23.8143 3.8595 14.3161 25.3176 3.8595 17.7734 28.7749 12.6285 14.9499 25.9515 11.0712 15.2265 15.9224 26.228 26.9239 12.9573 13.6424 14.8032 14.8062 25.8047 25.8077 11.4336 12.1279 19.3193 30.3209 15.6559 16.3439 16.3347 27.3455 27.3362 14.4855 15.1738 17.8723 17.8877 28.8738 28.8892 12.0766 11.3915 16.7439 17.4337 27.7454 28.4352 16.0032 16.6945 15.1727 27.1073 9.5505 15.6838 15.6074 16.4809 26.6853 26.6089 27.4824 13.127 13.8471 14.3473 17.463 16.7763 28.4645 27.7778 10.5187 9.8243 17.8367 18.4615 17.8463 28.8382 29.463 28.8478 13.0539 12.8302 11.9824 16.1966 15.8261 16.6208 27.1981 26.8277 27.6224 13.7788 14.2845 15.0008 19.4684 30.4699 14.8609 20.5465 19.8476 31.548 30.8491 16.709 16.0271 18.3208 19.0105 29.3223 30.012 17.6055 18.2969 14.6902 13.8441 14.0743 14.0741 13.8504 14.6982 25.6917 24.8457 25.0759 25.0756 24.8519 25.6997 9.7933 10.4181 11.0333 9.2293 9.0089 9.8576 19.8833 20.5731 30.8849 31.5746 18.7303 18.7242 17.3366 17.57 18.4152 28.3381 28.5716 29.4167 16.6056 17.4552 17.6723 21.701 21.9182 21.0687 32.7026 32.9197 32.0702 18.304 17.6745 17.0642 15.1794 26.1809 8.9795 14.9948 25.9963 6.7395 21.9485 32.95 19.9635 16.1181 27.1196 6.5495 17.6106 28.6122 8.9795 17.4261 28.4276 7.6695 14.4261 25.4276 6.1695 15.6215 26.623 5.5495 17.0015 28.003 6.2395 12.1861 24.1155 5.0495 12.0015 23.003 3.7395 19.4194 30.4209 8.6695 14.4328 25.4343 4.6695 13.1248 24.1263 3.5495 11.6828 22.6843 6.4795 11.0015 22.003 4.1695 11.6961 22.6976 2.5495 14.1315 25.133 2.5495 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 5 5 5 6 6 6 5 5 5 5 5 5 6 6 6 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 77 78 79 80 81 82 92 93 94 119 120 121 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 161 162 163 164 165 166 167 168 169 170 171 172 98 99 100 104 105 106 176 177 178 107 108 109 179 180 181 194 195 196 131 132 133 2 3 4 134 135 136 2 3 4 17 18 19 20 21 22 158 159 160 23 24 25 17 18 19 35 36 37 38 39 40 173 174 175 41 42 43 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1730 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 48 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 24 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3E200000000000000000000000000000000000003468D1A34000000000C00000001A00000800000F14B080030208000006008802A0D2080200000020000000080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-2-[[(3<I>S</I>,4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>a</I><I>S</I>,11<I>S</I>,12<I>a</I><I>R</I>,14<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-11-carboxy-4,4,6<I>a</I>,6<I>b</I>,8<I>a</I>,11,14<I>b</I>-heptamethyl-14-oxo-2,3,4<I>a</I>,5,6,7,8,9,10,12,12<I>a</I>,14<I>a</I>-dodecahydro-1<I>H</I>-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/3C42H62O16.Na/c3*1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h3*16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);/q;;;+1/t3*19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m000./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QZIRRRLRMFGFCX-MANOBEANSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2491.2044818 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C126H186NaO48+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2491.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 801 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2490.2011269 175 57 57 0 0 0 0 0 4 -1