15478 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 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 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 25 26 26 27 27 6 57 11 58 24 62 26 28 28 7 8 15 9 16 29 11 14 20 10 13 30 12 19 22 13 31 17 21 32 33 34 18 25 35 18 36 37 17 38 39 40 41 42 43 23 44 45 46 47 48 24 49 50 51 52 53 24 54 55 56 26 27 59 60 28 61 1 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 2 1 1 1 1 6 1 7 8 15 1 1 7 6 9 16 29 1 1 8 6 14 11 20 2 1 9 7 10 13 30 1 1 10 9 19 12 22 2 1 11 2 8 13 31 1 1 12 10 21 17 32 2 1 14 8 25 18 35 2 1 24 3 23 21 56 2 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 7.9288 7.0628 2.5357 9.1885 10.9491 7.9288 7.0628 7.9288 6.1968 5.2868 7.0628 5.2787 6.1968 8.875 8.875 7.0789 6.1808 9.4586 4.3599 7.9288 4.3433 5.2945 3.412 3.4037 9.1857 8.5993 10.1373 10.139 7.8022 6.9329 7.5997 5.282 5.9847 5.5862 9.4875 8.624 9.4124 7.2969 7.688 5.7835 6.5818 9.9195 9.9195 4.7681 3.97 8.5488 7.9288 7.3088 3.946 4.7443 5.9145 5.2993 4.6745 3.2075 2.8004 2.8686 8.4658 6.5259 8.1393 8.1378 10.6383 2 -2.0254 1.4746 -3.0778 2.8479 3.1236 -1.0254 -1.5254 -0.0254 -1.0254 -1.5323 0.4746 -2.5739 -0.0254 0.2793 -1.3302 -2.5669 -3.0947 -0.5254 -0.9682 0.9746 -3.1236 -0.5323 -1.4961 -2.5811 1.2298 2.0399 1.5372 2.5372 -1.9447 -0.6004 0.7846 -3.4239 0.5572 -0.1331 0.3755 -1.8971 -1.6394 -3.1473 -2.4514 -3.5706 -3.5676 -0.9401 -0.1107 -0.5015 -0.4861 0.9746 1.5946 0.9746 -3.5996 -3.5965 -0.5371 0.0877 -0.5275 -0.9108 -1.5975 -2.268 -2.3354 1.7846 2.4555 1.6258 1.1719 -2.7657 5 5 5 6 5 5 5 5 5 6 7 8 9 10 11 12 14 24 1 29 20 30 22 2 32 25 3 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 718 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F07838000000000000000000000000000001820000003060C0000000000060C00000001A00000800000F54A08002020800000600880220D2080000000020000000080000004800140200210002500005800008210380E0FC0F8000000000000000C00006100030000180000C000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-10,13-dimethyl-3,12,14-tris(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 SHIBSTMRCDJXLN-KCZCNTNESA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 390.240624 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C23H34O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 390.51306 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC12CCC(CC1CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 87 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 390.240624 28 9 9 0 0 0 0 0 1 1