10697702 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 16 8 8 8 8 8 8 8 7 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 2 3 3 4 5 5 6 9 9 9 10 10 10 10 11 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 23 23 24 24 24 25 25 26 26 26 27 28 28 28 29 30 30 30 31 31 31 32 32 33 33 34 34 35 35 35 36 36 36 37 37 37 6 7 8 37 22 27 67 29 33 34 32 25 30 31 12 13 16 38 12 15 21 26 22 39 14 18 40 17 20 28 19 24 41 19 42 43 23 29 44 23 45 46 47 48 22 49 50 25 51 52 53 54 27 55 56 27 57 58 59 60 61 62 63 64 32 33 65 66 34 68 69 70 71 35 36 72 73 74 75 76 77 78 79 80 81 82 1 2 2 1 2 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 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 12 16 13 38 2 1 11 12 21 15 26 2 1 12 10 11 22 39 1 1 13 10 14 18 40 1 1 14 13 17 20 28 1 1 15 11 19 24 41 1 1 17 14 29 23 44 2 1 25 9 21 27 57 1 1 27 3 24 25 61 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 12.6335 6.5108 3.7158 9.6979 2.0116 11.6549 12.4272 12.8397 3.7319 8.2429 6.4668 7.3768 9.1089 9.1089 6.4588 8.2589 10.0551 10.0551 7.3609 8.2429 5.54 7.3768 10.6387 5.5234 4.5921 6.4746 4.5838 9.1089 10.3658 3.7435 2.8602 11.3443 2.8833 2 2.3934 3.3933 13.612 8.9822 8.113 9.1988 6.4621 8.477 8.8681 10.6676 9.8041 10.5925 6.9636 7.7619 8.6414 7.8443 5.9482 5.1501 11.0996 11.0996 5.1261 5.9243 4.0522 7.0945 6.4793 5.8546 4.5826 9.7289 9.1089 8.4889 4.3528 3.9623 3.7134 2.4562 3.2532 11.3648 11.9581 1.3907 1.7812 2.9338 2.0896 1.8529 3.9266 3.7095 2.86 13.7398 14.2186 13.4841 2.656 0.5378 -3.0145 2.0374 0.097 2.4498 3.6345 1.6775 -0.9229 -1.4622 -1.469 -0.9622 -0.9622 0.0378 -2.5106 -2.5037 0.3425 -1.2669 -3.0315 0.5378 -0.905 0.0378 -0.4622 -3.0604 -1.4329 -0.4691 -2.5179 1.0378 1.2931 0.077 -1.4129 1.4993 0.587 -0.9029 1.4587 1.4472 2.8622 -1.8815 -0.5372 -1.8074 -3.3606 -3.0841 -2.3882 0.4387 -1.8338 -1.5762 -3.5074 -3.5044 1.0128 1.0128 -0.4383 -0.4229 -0.8769 -0.0475 -3.5363 -3.5333 -1.7377 -0.4738 0.1509 -0.4643 -3.1379 1.0378 1.6578 1.0378 -0.0377 0.6571 -3.6345 -1.8832 -1.8924 0.8796 1.4119 -0.7882 -1.483 1.7625 1.9992 1.155 1.131 1.9805 1.7634 2.2556 2.9901 3.4689 5 5 6 6 5 6 5 5 6 10 11 12 13 14 15 17 25 27 38 26 39 40 28 41 29 9 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371F07A38004000000000000000000000000001800000003C60C1000000000060C00000001E04000800000F7CE1800682000300060208008010007200000000000000000148000002101200800007400004000090000198CBF0BF8000000000000000D000068000202001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(2S,3S,5S,8S,9S,10S,13S,14S,17S)-2-(2,2-dimethylmorpholin-4-yl)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] methanesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methanesulfonic acid [2-[(2S,3S,5S,8S,9S,10S,13S,14S,17S)-2-(2,2-dimethyl-4-morpholinyl)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(2<I>S</I>,3<I>S</I>,5<I>S</I>,8<I>S</I>,9<I>S</I>,10<I>S</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-2-(2,2-dimethylmorpholin-4-yl)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(2S,3S,5S,8S,9S,10S,13S,14S,17S)-2-(2,2-dimethylmorpholin-4-yl)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(2S,3S,5S,8S,9S,10S,13S,14S,17S)-2-(2,2-dimethylmorpholin-4-yl)-10,13-dimethyl-3-oxidanyl-11-oxidanylidene-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] methanesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methanesulfonic acid [2-[(2S,3S,5S,8S,9S,10S,13S,14S,17S)-2-(2,2-dimethylmorpholino)-3-hydroxy-11-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H45NO7S/c1-26(2)16-29(10-11-35-26)21-13-27(3)17(12-22(21)30)6-7-18-19-8-9-20(24(32)15-36-37(5,33)34)28(19,4)14-23(31)25(18)27/h17-22,25,30H,6-16H2,1-5H3/t17-,18-,19-,20+,21-,22-,25+,27-,28-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SUCBEQDWLIEMEH-JDOQEMNXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 539.29167395 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H45NO7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 539.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CN(CCO1)C2CC3(C(CCC4C3C(=O)CC5(C4CCC5C(=O)COS(=O)(=O)C)C)CC2O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@]12C[C@@H]([C@H](C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)COS(=O)(=O)C)C)O)N5CCOC(C5)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 539.29167395 37 9 9 0 0 0 0 0 1 -1