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3.5387 4.3848 4.3109 5.1587 5.3824 7.6155 8.1478 6.5259 6.7228 9.3921 10.2676 10.315 7.7013 7.4537 2 9.0653 8.2854 10.6238 10.2271 9.4451 10.8301 11.309 10.5744 1.7625 -3.8067 2.1856 -2.7898 -1.2375 -0.7375 -0.7375 -1.2443 0.2625 -2.2859 0.5673 -2.279 0.2625 -1.0422 0.7625 -2.8067 -0.2375 -2.8356 -0.6802 -2.0035 -1.6771 1.5178 -0.2443 -2.2931 -1.2082 -3.7036 -3.6997 1.8284 0.7735 2.807 3.1641 3.4748 4.1146 3.3704 -0.3125 1.1078 -3.1359 0.6991 -2.8594 -2.1635 0.8451 0.1549 -1.6091 -1.3514 1.0725 -3.1136 -0.6522 0.1773 -0.2136 -0.1982 -2.402 -2.4785 -1.605 -1.8892 -2.2597 -1.465 -0.2491 0.3756 -0.2396 -2.9131 -0.6229 -1.3096 -3.3957 -4.2417 -4.0115 -4.0118 -4.2355 -3.3877 1.8079 1.2146 2.0725 -4.1146 0.3594 0.312 1.1875 3.3333 2.5757 -2.4777 4.0217 3.8574 3.922 4.704 4.3073 2.7637 3.4982 3.977 5 6 6 5 5 6 6 5 5 6 5 5 6 7 8 9 10 11 15 16 22 24 20 21 35 23 36 37 38 1 2 29 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 823 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07838000000000000000000000000000001800000003460C1000000000060C00000001A00000800000F54A08002020000000600000000000000000000000000000000000000001002000000024000040000000001C0C0F00F8000000000000000C000060000300001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyltetrahydropyran-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyl-2-oxanyl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>S</I>,5<I>R</I>,6<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>)-4,4,8,10,14-pentamethyl-17-[(2<I>R</I>)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthrene-3,6,12-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyltetrahydropyran-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QFJUYMMIBFBOJY-UXZRXANASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.38656014 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H52O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.38656014 34 11 11 0 0 0 0 0 1 -1