10371606 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 16 8 8 8 8 8 8 8 7 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 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 6 -1 10 1 1 1 1 1 2 2 3 3 4 4 5 9 9 9 10 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 31 31 31 32 32 32 33 33 33 35 35 35 36 36 36 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 6 7 8 42 17 72 21 75 30 81 34 34 35 82 37 38 39 40 12 16 17 25 13 20 43 14 21 44 15 18 45 19 24 28 22 26 46 18 47 48 49 23 27 50 22 51 52 23 53 54 55 56 57 29 58 59 60 61 62 31 32 63 30 64 65 66 67 68 30 69 70 71 33 73 74 76 77 78 34 79 80 36 83 84 37 85 86 87 88 41 89 90 91 92 93 94 95 96 42 97 98 99 100 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 12 16 17 25 3 1 12 11 20 13 43 2 1 13 12 14 21 44 3 1 14 13 15 18 45 1 1 15 14 19 24 28 3 1 16 11 22 26 46 3 1 17 2 18 11 47 2 1 19 15 23 27 50 3 1 21 3 13 23 53 1 1 26 16 31 32 63 3 1 30 4 27 29 71 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 16.9207 7.0628 7.9506 2.5357 12.1212 17.8992 16.7145 17.1269 11.764 14.3424 7.9288 7.9288 7.0628 6.1968 5.2868 8.875 7.0628 6.1968 5.2787 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 14.0317 14.653 15.2929 13.3919 15.6315 15.9422 8.0188 7.6021 6.9329 9.4875 6.5259 5.9847 5.5862 5.2811 8.624 9.4124 7.6116 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 2.8686 6.5259 10.1848 10.778 7.9578 8.9793 8.1038 8.0564 10.4543 9.8611 2 11.35 12.7631 13.3564 13.0326 12.4394 14.0523 14.6455 14.6325 14.0392 15.1003 15.8822 15.4855 13.5845 12.8025 13.1992 15.6521 16.2454 15.9216 15.3284 5.4343 -1.2614 -5.7928 -5.8137 -0.8875 5.6405 6.4128 4.4558 0.8073 3.1208 -2.7614 -3.7614 -4.2614 -3.7614 -4.2682 -2.4567 -2.2614 -2.7614 -5.3098 -4.0661 -5.3029 -3.2614 -5.8306 -3.7042 -1.7614 -1.5061 -5.8596 -3.2683 -4.2321 -5.3171 -1.2999 -0.7618 -0.3494 -0.1432 1.0136 1.9641 2.1703 4.0713 2.8102 3.4315 4.2776 5.2281 -4.6066 -4.5672 -3.3364 -2.3605 -1.9514 -2.1788 -2.869 -5.9298 -4.633 -4.3753 -4.9857 -3.6761 -2.8467 -6.3066 -6.3035 -3.2375 -3.2221 -1.7614 -1.1414 -1.7614 -0.9168 -6.3355 -6.3324 -3.273 -2.6483 -3.2635 -3.6468 -4.3335 -5.004 -0.9514 -1.9196 -1.3873 -6.4128 -0.3478 -0.3004 -1.1759 0.2703 -0.262 -5.5016 1.2688 0.3939 0.9262 2.5837 2.0514 1.5506 2.083 4.691 4.1587 2.2208 2.6176 3.3995 4.0208 3.6241 2.8422 3.6579 4.1902 5.8477 5.3154 3 6 3 6 3 3 6 3 3 6 11 12 13 14 15 16 17 19 26 30 25 43 21 45 28 22 2 27 32 4 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38004000000000000000000000000001800000003060C0000000000060C00000001E04100800000F14E5C006820003C0020208000110107040000000000000008108000000101200C00004400004160080000198E8F48F8000000000000000C000060000300001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[dimethyl-[3-[4-[(3R,7R,9S,12S,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]propyl]ammonio]propane-1-sulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[dimethyl-[3-[[1-oxo-4-[(3R,7R,9S,12S,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]propyl]ammonio]-1-propanesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[dimethyl-[3-[4-[(3<I>R</I>,7<I>R</I>,9<I>S</I>,12<I>S</I>,14<I>S</I>)-3,7,12-trihydroxy-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]pentanoylamino]propyl]azaniumyl]propane-1-sulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[dimethyl-[3-[4-[(3R,7R,9S,12S,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]propyl]azaniumyl]propane-1-sulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-[4-[(3R,7R,9S,12S,14S)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]propyl-dimethyl-azaniumyl]propane-1-sulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[dimethyl-[3-[4-[(3R,7R,9S,12S,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]propyl]ammonio]propane-1-sulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21?,22?,23-,24?,25+,26+,27-,28+,30?,31?,32?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UMCMPZBLKLEWAF-JXMMBUCWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 614.39647337 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H58N2O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 614.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CC[C@@H]2C1([C@H](C[C@H]3C2[C@@H](CC4C3(CC[C@H](C4)O)C)O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 155 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 614.39647337 42 11 5 6 0 0 0 0 1 -1