10133 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12 13 13 14 14 15 15 15 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 14 61 24 65 28 68 28 6 7 15 29 10 12 19 8 14 30 9 13 31 11 18 22 16 20 32 17 21 33 13 34 35 36 37 17 38 16 39 40 41 42 43 44 23 45 46 47 48 49 25 26 50 24 51 52 53 54 55 24 56 57 58 27 59 60 62 63 64 28 66 67 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 5 6 15 7 29 2 1 6 5 10 12 19 1 1 7 5 8 14 30 1 1 8 7 9 13 31 1 1 9 8 18 11 22 2 1 10 6 20 16 32 2 1 11 9 21 17 33 2 1 14 1 7 17 38 1 1 20 10 25 26 50 1 1 24 2 21 23 58 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 7.9506 2.5357 11.764 12.1212 7.9288 7.9288 7.0628 6.1968 5.2868 8.875 5.2787 7.0628 6.1968 7.0789 8.875 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 8.0188 7.8022 6.9329 9.7148 5.282 7.4613 6.6643 5.9847 5.5862 7.6116 8.624 9.4124 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 7.9578 8.9793 8.1038 8.0564 2 10.4543 9.8611 12.3707 -3.054 -3.0749 3.5462 1.8513 -1.0226 -0.0226 -1.5226 -1.0226 -1.5294 0.2821 -2.571 0.4774 -0.0226 -2.5641 -1.3273 -0.5226 -3.0918 -0.9653 0.9774 1.2327 -3.1208 -0.5295 -1.4933 -2.5783 1.4389 1.977 2.3894 2.5956 -1.8678 -1.9419 -0.5976 0.414 -3.421 0.9524 0.9524 0.56 -0.1302 -2.2469 -1.8942 -1.6365 -0.9373 -0.1079 -3.5678 -3.5647 -0.4987 -0.4833 0.9774 1.5974 0.9774 1.822 -3.5967 -3.5936 -0.5342 0.0905 -0.5247 -0.908 -1.5947 -3.1983 0.8192 1.3515 -3.674 2.391 2.4384 1.5629 -2.7628 3.0091 2.4768 3.674 6 5 5 6 5 6 5 6 6 6 5 6 7 8 9 10 11 14 20 24 29 19 30 31 22 32 33 1 26 2 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 605 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F07838000000000000000000000000000001800000003060C0000000000060C00000001A00000800000F14A0800202080000020008000090080000000000000000000100000000101200000000400004000000000188E8F48F8000000000000000C000060000300001000008000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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 2.0.2 LexiChem openeye.com 2011.09.13 (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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 Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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 2.0.2 LexiChem openeye.com 2011.09.13 (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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 2.0.2 LexiChem openeye.com 2011.09.13 (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 RUDATBOHQWOJDD-BSWAIDMHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 392.29266 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C24H40O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 392.572 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 77.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 392.29266 28 10 10 0 0 0 0 0 1 1