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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 4 5 6 10 19 1 1 5 4 8 14 20 1 1 6 4 7 11 34 1 1 7 6 18 9 21 2 1 8 5 12 13 35 1 1 9 7 15 16 36 1 1 12 8 23 17 41 2 1 13 1 8 11 42 1 1 22 2 24 16 60 2 1 23 3 27 12 28 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 7.0628 2.5357 10.1362 7.0628 7.9288 6.1968 5.2868 7.9288 5.2787 7.0789 6.1968 8.875 7.0628 8.875 6.1808 4.3433 9.4586 4.3599 7.7056 8.2709 5.2945 3.4037 9.1857 3.412 3.8467 4.8466 9.4964 8.2352 10.4749 10.7855 11.764 12.0747 12.4319 6.9329 8.0188 5.282 7.2969 7.688 5.9847 5.5862 9.7148 7.5997 8.624 9.4124 5.7835 6.5818 9.9195 9.9195 4.7681 3.97 7.2306 8.1041 8.1805 7.6884 8.483 8.8535 5.9145 5.2993 4.6745 3.4025 3.2075 2.8004 3.3085 3.5387 4.3848 4.3109 5.1587 5.3824 6.5259 9.4758 8.8826 8.4278 7.6459 8.0426 2 10.5977 10.4954 11.0887 10.3715 12.664 12.2673 11.4854 11.9704 12.8459 12.8933 1.2234 -3.3289 0.668 -1.7766 -1.2766 -1.2766 -1.7834 -0.2766 -2.825 -2.8181 -0.2766 0.0282 0.2234 -1.5813 -3.3458 -3.3747 -0.7766 -1.2193 -2.5426 -2.2162 -0.7834 -2.8322 0.9787 -1.7473 -4.2427 -4.2388 1.9292 1.2894 2.1354 3.0859 3.2922 4.2427 2.5479 -0.8516 0.5687 -3.675 -3.3985 -2.7026 0.306 -0.3842 0.16 0.5334 -2.1482 -1.8905 -3.8218 -3.8187 -1.1913 -0.3618 -0.7527 -0.7373 -2.9411 -3.0176 -2.1441 -2.4283 -2.7988 -2.0041 -0.7882 -0.1635 -0.7787 -3.4522 -1.162 -1.8487 -3.9348 -4.7808 -4.5506 -4.5509 -4.7746 -3.9268 1.5334 2.5489 2.0166 1.8787 1.482 0.7 -3.0168 1.0821 1.5158 2.0481 3.5474 4.0501 4.832 4.4353 2.1338 2.0864 2.9619 5 6 6 5 5 6 6 5 5 5 4 5 6 7 8 9 12 13 22 23 19 20 34 21 35 36 41 1 2 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 783 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07830000000000000000000000000000001800000003060C0000000000060C00000001A00000800000F54A08002020000000200800220420000000000200000000800000008001002000100004000048000080003C0C0F00F8000000000000000C000060000300001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxy-1,5-dimethyl-hex-4-enyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>S</I>,5<I>R</I>,8<I>R</I>,9<I>R</I>,10<I>R</I>,12<I>R</I>,13<I>R</I>,14<I>R</I>,17<I>S</I>)-17-[(2<I>S</I>)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthrene-3,12-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxy-1,5-dimethyl-hex-4-enyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PYXFVCFISTUSOO-HKUCOEKDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 460.39164552 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H52O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 460.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 60.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 460.39164552 33 10 10 0 0 0 0 0 1 -1