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16.3905 15.5966 15.9688 30.8636 29.9055 -5.3446 -5.6905 -19.9763 -2.1672 -2.6184 23.2758 15.2065 22.1402 -9.497 -33.4322 -19.6276 13.6557 13.1288 4.8688 11.0913 13.7856 23.9306 26.2421 -15.5583 -14.9857 -1.3664 6.2092 4.9267 -12.7005 -12.085 -22.991 -21.9851 16.8215 0.466 8.6688 -17.9412 -3.4697 -1.5924 -1.2863 8.7149 -5.7553 10.6389 13.3333 6.5741 6.3198 23.0122 25.3237 12.9492 13.3306 5.078 4.6079 14.3225 14.9547 14.3472 -5.5272 -4.4563 23.7088 22.0904 0.385 0.0789 13.1731 14.3951 6.2073 12.0828 6.0318 4.9791 0.3787 8 8 6 6 5 5 6 6 8 8 5 6 8 8 6 5 8 8 8 8 6 6 8 8 8 8 5 5 8 8 8 8 5 5 5 6 5 6 5 8 8 6 6 5 8 8 8 8 8 8 5 6 6 6 5 8 8 8 8 5 6 8 8 8 8 61 61 92 93 94 96 101 111 112 112 113 116 117 117 120 121 124 129 129 130 131 133 134 136 141 142 144 150 151 151 153 154 157 158 159 160 165 169 173 177 178 181 186 187 189 189 190 190 195 196 199 206 207 208 209 210 211 212 213 215 216 228 229 231 232 123 124 95 98 105 246 103 119 117 123 273 279 124 130 127 12 134 141 142 136 140 137 139 139 153 154 143 322 177 178 161 161 171 332 172 334 170 344 24 195 196 28 373 375 210 211 212 213 200 200 382 400 40 233 234 228 229 231 232 230 223 236 236 237 237 0 Compound Canonicalized 5 2010.07.16 0 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 8060 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 56 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 48 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 40 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F07FFE007000000000000000000000000001600000003060C183000000005801F400001E04100800000D3CE5DE06BECEF2C99200A80335F75C0082802031222008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFDFE28EA0000000000200004000000000040000000000000000 InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C149H211N37O48S6/c1-11-73(6)119-145(230)173-95(49-79-26-16-13-17-27-79)135(220)172-99(54-118(207)208)137(222)177-102-65-235-237-67-104-141(226)176-101(64-188)139(224)178-103-66-236-238-69-106(180-140(225)100(63-187)175-132(217)90(41-43-117(205)206)162-111(198)59-159-128(102)213)143(228)169-94(48-78-24-14-12-15-25-78)134(219)166-91(46-71(2)3)125(210)157-61-114(201)184-121(75(8)190)147(232)181-107(144(229)170-96(51-81-34-38-84(194)39-35-81)138(223)186-123(77(10)192)148(233)165-87(30-20-22-44-150)124(209)156-60-112(199)163-104)70-240-239-68-105(179-133(218)92(47-72(4)5)167-130(215)88(31-21-23-45-151)164-136(221)97(52-82-55-153-86-29-19-18-28-85(82)86)171-131(216)89(40-42-116(203)204)161-110(197)58-160-129(103)214)142(227)168-93(50-80-32-36-83(193)37-33-80)126(211)158-62-115(202)183-120(74(7)189)146(231)174-98(53-108(152)195)127(212)155-56-109(196)154-57-113(200)182-122(76(9)191)149(234)185-119/h12-19,24-29,32-39,55,71-77,87-107,119-123,153,187-194H,11,20-23,30-31,40-54,56-70,150-151H2,1-10H3,(H2,152,195)(H,154,196)(H,155,212)(H,156,209)(H,157,210)(H,158,211)(H,159,213)(H,160,214)(H,161,197)(H,162,198)(H,163,199)(H,164,221)(H,165,233)(H,166,219)(H,167,215)(H,168,227)(H,169,228)(H,170,229)(H,171,216)(H,172,220)(H,173,230)(H,174,231)(H,175,217)(H,176,226)(H,177,222)(H,178,224)(H,179,218)(H,180,225)(H,181,232)(H,182,200)(H,183,202)(H,184,201)(H,185,234)(H,186,223)(H,203,204)(H,205,206)(H,207,208)/t73-,74+,75+,76+,77+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,119-,120-,121-,122-,123-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 IXNJUPHEHRRQGX-DWDQKXESSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -10.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3479.356503 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C149H211N37O48S6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3480.87874 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)N1)C(C)O)CC(=O)N)C(C)O)CC5=CC=C(C=C5)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC4=O)CCC(=O)O)CC6=CNC7=CC=CC=C76)CCCCN)CC(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N3)CCCCN)C(C)O)CC8=CC=C(C=C8)O)C(C)O)CC(C)C)CC9=CC=CC=C9)NC(=O)C(NC(=O)C(NC(=O)CNC2=O)CCC(=O)O)CO)CO)CC(=O)O)CC1=CC=CC=C1 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC(=O)N)[C@@H](C)O)CC5=CC=C(C=C5)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC4=O)CCC(=O)O)CC6=CNC7=CC=CC=C76)CCCCN)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N3)CCCCN)[C@@H](C)O)CC8=CC=C(C=C8)O)[C@@H](C)O)CC(C)C)CC9=CC=CC=C9)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC2=O)CCC(=O)O)CO)CO)CC(=O)O)CC1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 1500 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3478.353148 240 31 31 0 0 0 0 0 1 1000