9548567 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 1 1 1 1 2 2 3 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 28 28 28 29 29 29 30 30 30 32 32 32 33 33 4 5 6 33 27 70 31 31 32 73 9 13 14 22 10 17 34 11 18 35 12 16 36 15 21 25 19 23 37 16 38 39 20 24 40 41 42 19 43 44 20 45 46 47 48 49 50 26 51 52 53 54 55 28 29 56 27 57 58 59 60 61 27 62 63 64 30 65 66 67 68 69 31 71 72 33 74 75 76 77 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 13 14 22 1 1 9 8 17 10 34 2 1 10 9 11 18 35 1 1 11 10 12 16 36 1 1 12 11 21 15 25 2 1 13 8 23 19 37 2 1 15 12 24 20 40 2 1 23 13 28 29 56 1 1 27 2 24 26 64 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 14.0317 2.5357 12.1212 15.0102 13.8255 14.2379 11.764 7.9288 7.9288 7.0628 6.1968 5.2868 8.875 7.0628 5.2787 6.1968 8.875 7.0789 9.4586 6.1808 4.3599 7.9288 9.1857 4.3433 5.2945 3.412 3.4037 10.1642 8.5179 10.4749 11.4534 12.7425 13.0532 8.0188 7.8022 6.9329 9.7148 7.4613 6.6643 5.282 5.9847 5.5862 8.624 9.4124 7.2969 7.688 9.9195 9.9195 5.7835 6.5818 4.7681 3.97 8.5488 7.9288 7.3088 9.3783 3.946 4.7443 5.9145 5.2993 4.6745 3.2075 2.8004 3.4025 10.1848 10.778 8.9793 8.1038 8.0564 2 10.4543 9.8611 11.35 12.7631 13.3564 13.0326 12.4394 3.5257 -4.4583 0.4679 3.7319 4.5042 2.5472 2.1627 -1.406 -2.406 -2.906 -2.406 -2.9129 -1.1013 -0.906 -3.9545 -1.406 -2.7107 -3.9475 -1.906 -4.4753 -2.3488 -0.406 -0.1508 -4.5042 -1.9129 -2.8767 -3.9617 0.0555 0.5935 1.006 1.2122 2.3689 3.3195 -3.2512 -3.3253 -1.981 -0.9694 -0.4311 -0.4311 -4.8044 -0.8234 -1.5137 -3.2776 -3.02 -4.5279 -3.832 -2.3207 -1.4913 -4.9512 -4.9482 -1.8821 -1.8667 -0.406 0.214 -0.406 0.4386 -4.9802 -4.9771 -1.9177 -1.2929 -1.9081 -2.2914 -2.9781 -4.5817 -0.5642 -0.0319 1.0076 1.055 0.1795 -4.1463 1.6256 1.0933 2.6242 1.7493 2.2816 3.9391 3.4068 5 6 5 6 5 6 5 6 6 8 9 10 11 12 13 15 23 27 22 34 35 36 25 37 40 29 2 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 812 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A38004000000000000000000000000001800000003060C0000000000060C00000001E04100800000F14E5C006820002C0020208000110107040000000000000008108000000101200800004400004160080000198C8F08F8000000000000000C000060000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]ethanesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(4<I>R</I>)-4-[(3<I>R</I>,5<I>R</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/p-1/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QBYUNVOYXHFVKC-GBURMNQMSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.29401968 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H44NO5S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.29401968 33 9 9 0 0 0 0 0 1 -1