75524 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 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 2 3 4 17 5 6 18 7 11 19 8 12 20 9 13 21 10 14 22 9 23 24 10 25 26 27 28 29 30 15 31 32 15 33 34 16 35 36 16 37 38 39 40 41 42 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 3 1 7 11 19 3 1 4 1 8 12 20 3 1 5 2 9 13 21 3 1 6 2 10 14 22 3 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 3.732 3.732 2.866 4.626 2.866 4.626 2 5.5321 2 5.5321 2.8648 4.5882 2.8648 4.5882 3.7168 3.7168 3.7273 3.7273 2.3289 5.1557 2.3289 5.1557 1.788 1.3894 6.1429 5.7411 1.3894 1.788 5.7411 6.1429 2.6472 2.2548 5.2021 4.7827 2.2548 2.6472 4.7827 5.2021 4.1049 3.31 3.31 4.1049 0.5 -0.5 1 1.0347 -1 -1.0347 0.5 0.5208 -0.5 -0.5208 1.9917 2.0256 -1.9917 -2.0256 2.4991 -2.4991 1.12 -1.12 1.3097 1.3569 -1.3097 -1.3569 1.0826 0.3923 0.4147 1.1045 -0.3923 -1.0826 -1.1045 -0.4147 2.5723 1.8808 1.9388 2.6143 -1.8808 -2.5723 -2.6143 -1.9388 2.9826 2.967 -2.967 -2.9826 3 3 3 3 3 4 5 6 11 12 13 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 217 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07800000000000000000000000000000000000000003060C1800000000000C00000001800000000000D008000000000000000000000000000000000000000000000000000000000020000000000000000000000010080C00E80000000000000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,3<I>a</I>,4,5,5<I>a</I>,6,7,8,8<I>a</I>,9,10,10<I>a</I>,10<I>b</I>,10<I>c</I>-hexadecahydropyrene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H26/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h11-16H,1-10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BYBPEZLZCGOWIS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 218.203450829 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H26 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 218.38 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC2CCC3CCCC4C3C2C(C1)CC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC2CCC3CCCC4C3C2C(C1)CC4 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 2021.10.14 218.203450829 16 4 0 4 0 0 0 0 1 -1