70673945 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 28 28 29 29 30 30 32 32 32 33 33 34 34 35 35 36 36 36 37 37 38 38 38 39 39 39 10 65 14 66 17 67 27 32 29 31 31 33 36 34 39 35 82 11 12 19 13 20 40 15 16 24 14 18 41 17 23 21 28 42 18 43 44 22 25 45 46 21 47 48 22 49 50 51 52 53 54 26 55 56 57 58 59 27 60 61 27 62 63 64 29 30 68 69 31 70 33 71 72 34 73 35 74 37 75 37 38 76 77 78 79 80 81 83 84 85 1 1 1 1 1 1 1 1 1 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 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 10 1 11 12 19 3 1 11 10 13 20 40 3 1 12 10 15 16 24 3 1 13 11 14 18 41 3 1 14 2 13 17 23 3 1 15 12 21 28 42 3 1 17 3 14 22 25 3 1 27 4 25 26 64 3 1 33 7 32 34 73 1 1 34 8 33 35 74 1 1 35 9 34 37 75 1 1 36 7 37 38 76 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 12.2594 9.625 9.6016 6.8663 13.5191 15.2796 5.1304 4.274 2.5381 12.2594 11.3934 12.2594 10.5273 9.6173 13.2056 11.3934 9.6093 10.5273 13.2056 11.4094 13.7892 10.5114 8.6905 12.2594 8.6739 7.7426 7.7342 13.5163 12.9299 14.4679 14.4696 6.0022 5.1343 4.2702 3.4022 4.2625 3.3984 4.2586 3.4099 11.9327 11.0643 13.8181 11.7919 10.9948 10.3153 9.9168 12.9546 13.743 11.6274 12.0186 14.2501 14.2501 10.1141 10.9123 9.0987 8.3006 12.8794 12.2594 11.6394 8.2766 9.0748 7.538 7.131 7.733 12.7963 9.0905 9.0623 12.4698 12.4684 14.9688 6.4026 5.6055 5.67 3.7344 2.8641 4.7982 2.7882 3.1841 3.6386 4.2562 4.8786 2 3.722 2.8742 3.0979 -0.8034 0.6898 -2.3518 -1.8557 4.0699 4.3456 -2.849 -0.3457 -1.339 0.1966 -0.3034 1.1966 0.1966 -0.3102 1.5014 1.6966 -1.3518 1.1966 -0.1081 -1.3449 0.6966 -1.8726 0.2539 2.1966 -1.9015 -0.2741 -1.359 2.4519 3.2619 2.7593 3.7593 -1.3524 -1.849 -1.3457 -1.8423 -3.3457 -2.8423 -4.3456 0.1577 -0.6092 0.5066 1.5976 2.1716 2.1716 1.7793 1.089 -0.675 -0.4173 -1.9253 -1.2294 0.2819 1.1114 -2.3486 -2.3455 0.7205 0.7359 2.1966 2.8166 2.1966 -2.3775 -2.3744 0.3112 -0.3754 -1.979 -1.1134 1.0039 -2.6576 3.6776 2.8479 2.394 -0.8789 -0.8759 -2.1611 -1.0336 -2.1503 -3.6577 -2.7323 -3.4241 -4.3433 -4.9656 -4.348 -1.6469 0.6934 0.4697 -0.3781 3 3 3 3 3 3 3 3 6 5 5 6 10 11 12 13 14 15 17 27 33 34 35 36 1 20 24 18 2 28 3 4 32 8 9 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1000 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783C000000000000000000000000000001820000003460C1000000000060C00000001A00000800000F54A08002020800000600880220D208000000002000000008000000480114020021000250000580000B2103C0E0FC0F8000000000000000C20006100030800180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5,10,14-trihydroxy-3-[[(2S,3R,4R,6R)-4-hydroxy-3-methoxy-6-methyl-tetrahydropyran-2-yl]methoxy]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5,10,14-trihydroxy-3-[[(2S,3R,4R,6R)-4-hydroxy-3-methoxy-6-methyl-2-oxanyl]methoxy]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5,10,14-trihydroxy-3-[[(2<I>S</I>,3<I>R</I>,4<I>R</I>,6<I>R</I>)-4-hydroxy-3-methoxy-6-methyloxan-2-yl]methoxy]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]-2<I>H</I>-furan-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5,10,14-trihydroxy-3-[[(2S,3R,4R,6R)-4-hydroxy-3-methoxy-6-methyloxan-2-yl]methoxy]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-[[(2S,3R,4R,6R)-3-methoxy-6-methyl-4-oxidanyl-oxan-2-yl]methoxy]-13-methyl-5,10,14-tris(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5,10,14-trihydroxy-3-[[(2S,3R,4R,6R)-4-hydroxy-3-methoxy-6-methyl-tetrahydropyran-2-yl]methoxy]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H46O9/c1-17-12-23(31)26(36-3)24(39-17)16-37-19-4-10-30(35)22-5-8-27(2)20(18-13-25(32)38-15-18)7-11-29(27,34)21(22)6-9-28(30,33)14-19/h13,17,19-24,26,31,33-35H,4-12,14-16H2,1-3H3/t17-,19?,20?,21?,22?,23-,24+,26-,27?,28?,29?,30?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WNMMPWKKKIUDSC-DNDIFUSASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 550.31418304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H46O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 550.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC(C(C(O1)COC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1C[C@H]([C@H]([C@@H](O1)COC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 135 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 550.31418304 39 12 4 8 0 0 0 0 1 -1