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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 00000371F07800000000000000000000000000000001800000003060C1800000000060C00000001800000000000F008000000200000000000000000000000000000000000000000000000000020000000000000000000000010080C00F80000000000000008000040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-3-isopropyl-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>R</I>,3<I>a</I><I>S</I>,5<I>a</I><I>R</I>,5<I>b</I><I>R</I>,7<I>a</I><I>S</I>,11<I>a</I><I>S</I>,11<I>b</I><I>R</I>,13<I>a</I><I>R</I>,13<I>b</I><I>S</I>)-5<I>a</I>,5<I>b</I>,8,8,11<I>a</I>,13<I>b</I>-hexamethyl-3-propan-2-yl-1,2,3,3<I>a</I>,4,5,6,7,7<I>a</I>,9,10,11,11<I>b</I>,12,13,13<I>a</I>-hexadecahydrocyclopenta[a]chrysene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-3-isopropyl-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H52/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h20-25H,9-19H2,1-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZRLNBWWGLOPJIC-PYQRSULMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 11.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 412.406901659 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H52 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 412.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 412.406901659 30 9 9 0 0 0 0 0 1 -1