20054971 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 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 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 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 23 23 23 24 24 24 25 25 25 26 26 26 27 27 7 53 22 23 4 7 8 14 5 9 28 6 13 29 10 11 30 12 17 11 31 32 12 33 34 15 16 19 35 36 37 38 18 39 40 41 42 43 18 21 20 44 45 46 47 48 49 50 51 52 22 54 55 22 56 24 25 57 26 58 59 27 60 61 27 62 63 64 65 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 7 8 14 1 1 4 3 9 5 28 2 1 5 4 6 13 29 1 1 6 5 10 11 30 1 1 7 1 12 3 17 2 1 10 6 16 15 19 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 11.5948 4.4455 9.8385 9.8385 8.9725 8.1065 10.7848 8.9725 10.7848 7.1965 8.1065 11.3684 8.9886 9.8385 7.1885 6.2697 10.4774 8.0905 7.2042 5.3218 6.253 5.3134 3.5814 3.4807 2.6663 2.5033 2 9.9285 9.7119 8.8426 9.371 8.574 10.5337 11.3221 7.8944 7.4959 11.8292 11.8292 9.2066 9.5977 10.4585 9.8385 9.2185 6.6779 5.8797 11.0674 10.2868 9.8874 8.0929 7.8242 7.209 6.5842 12.1608 5.1172 4.7101 6.2554 3.5465 4.1007 3.5479 2.1633 2.9742 2.6972 1.9379 1.4998 1.5834 1.812 -2.1314 0.9209 -0.0791 -0.5791 -0.0791 1.2257 1.4209 -0.3838 -0.5859 0.9209 0.4209 -1.6206 1.9209 -1.6275 -0.0218 2.1772 -2.1483 0.414 -0.5498 -2.1772 -1.6348 -1.6281 -0.6332 -2.0313 -0.4215 -1.2856 -0.9243 -0.9984 0.3459 1.8959 1.8959 -0.9507 -0.693 1.5035 0.8133 0.0062 0.8357 -2.201 -1.5051 1.9209 2.5409 1.9209 0.4448 0.4602 2.3678 2.7672 1.9867 -2.7683 0.4093 1.034 0.4188 1.5589 0.0355 -0.6512 -2.7972 -2.2471 -0.6355 -0.0168 -2.3938 -2.5694 0.1674 -0.1671 -0.9192 -1.7447 5 6 5 6 5 5 3 4 5 6 7 10 14 28 29 30 1 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 672 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000000000000183000000304080000000000060800000001A00000800000F54A0800202000000060080022042000000080020200000080000000808000200010002400004800008800380C0F00F8000000000000000800004000020000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8R,9S,10R,13S,14S,17S)-3-(cyclopentoxy)-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8R,9S,10R,13S,14S,17S)-3-cyclopentyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8<I>R</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-3-cyclopentyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8R,9S,10R,13S,14S,17S)-3-cyclopentyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8R,9S,10R,13S,14S,17S)-3-cyclopentyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8R,9S,10R,13S,14S,17S)-3-(cyclopentoxy)-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H38O2/c1-23-13-10-19(27-18-6-4-5-7-18)16-17(23)8-9-20-21(23)11-14-24(2)22(20)12-15-25(24,3)26/h8,16,18,20-22,26H,4-7,9-15H2,1-3H3/t20-,21+,22+,23+,24+,25+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZUBDXGHKAAMAAA-RFXJPFPRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 370.287180451 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H38O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 370.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC12CCC(=CC1=CCC3C2CCC4(C3CCC4(C)O)C)OC5CCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@]12CCC(=CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)OC5CCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 370.287180451 27 6 6 0 0 0 0 0 1 -1