447715 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 12 62 24 71 30 74 30 6 7 12 31 9 13 32 8 16 33 11 14 20 10 18 21 15 19 34 17 22 35 15 36 14 37 38 39 40 25 41 17 42 43 44 45 23 46 47 24 48 49 50 51 52 53 54 55 26 27 56 24 57 58 59 28 60 61 29 63 64 65 66 67 68 69 70 30 72 73 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 5 6 12 7 31 2 1 6 5 9 13 32 1 1 7 5 8 16 33 1 1 8 7 11 14 20 1 1 9 6 18 10 21 2 1 10 9 19 15 34 2 1 11 8 22 17 35 2 1 12 1 5 15 36 1 1 15 10 25 12 41 2 1 22 11 26 27 56 1 1 24 2 19 23 59 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 7.9506 2.5357 11.764 12.1212 7.0628 6.1968 7.9288 7.9288 5.2868 5.2787 8.875 7.0789 6.1968 7.0628 6.1808 8.875 9.4586 4.3599 4.3433 7.9288 5.2945 9.1857 3.412 3.4037 6.1847 10.1642 8.5179 5.3206 10.4749 11.4534 7.8022 6.9329 8.0188 5.282 9.7148 7.0848 5.9847 5.5862 7.4613 6.6643 6.7195 8.624 9.4124 9.9195 9.9195 4.7681 3.97 3.946 4.7443 8.5488 7.9288 7.3088 5.9145 5.2993 4.6745 9.3783 3.2075 2.8004 2.8686 6.399 6.7948 7.9578 10.1848 10.778 8.9793 8.1038 8.0564 5.0085 4.7848 5.6326 2 10.4543 9.8611 12.3707 -2.5935 -2.6143 4.0067 2.3119 -1.062 -0.562 -0.562 0.438 -1.0688 -2.1104 0.7427 -2.1035 0.438 0.938 -2.6313 -0.8667 -0.062 -0.5048 -2.6602 1.438 -0.0689 1.6932 -1.0327 -2.1177 -3.6312 1.8995 2.4376 -4.1346 2.85 3.0562 -1.4813 -0.137 -1.4072 -2.9604 0.8746 -2.7235 1.0206 0.3303 1.413 1.413 -2.9381 -1.4336 -1.176 -0.4767 0.3527 -0.0381 -0.0227 -3.1361 -3.1331 1.438 2.058 1.438 -0.0737 0.5511 -0.0641 2.2826 -0.4474 -1.1341 -1.8046 -4.213 -3.5212 -3.2134 1.2798 1.8121 2.8516 2.899 2.0235 -3.5988 -4.4466 -4.6703 -2.3023 3.4696 2.9373 4.1346 5 6 6 5 5 5 6 6 6 6 6 5 6 7 8 9 10 11 12 15 22 24 31 32 33 20 21 34 35 1 25 27 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 649 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07838000000000000000000000000000001800000003060C0000000000060C00000001A00000800000F14A0800202080000020008000090080000000000000000000100000000101200000000400004000000000188E8F48F8000000000000000C000060000300001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>R</I>)-4-[(3<I>R</I>,5<I>S</I>,6<I>R</I>,7<I>R</I>,8<I>S</I>,9<I>S</I>,10<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-6-ethyl-3,7-dihydroxy-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]pentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZXERDUOLZKYMJM-ZWECCWDJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.32395988 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H44O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.32395988 30 11 11 0 0 0 0 0 1 -1