71717 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 8 8 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 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 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 19 20 20 22 22 22 23 23 23 24 24 24 7 19 21 22 4 7 8 13 5 9 25 6 12 26 10 14 27 11 28 10 29 30 11 31 32 33 34 35 36 15 37 38 39 40 41 16 17 16 42 43 18 20 44 21 45 46 47 48 21 49 23 50 51 24 52 53 54 55 56 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 7 8 13 1 1 4 3 9 5 25 2 1 5 4 6 12 26 1 1 6 5 14 10 27 2 1 7 1 3 11 28 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 11.2461 4.5961 9.9892 9.9892 9.1232 8.2572 10.9354 9.1232 10.9354 8.2572 11.519 9.1392 9.9892 7.3472 8.2412 7.3391 6.4203 6.4037 12.2246 5.4724 5.4641 3.732 2.8641 2 10.0792 9.8626 8.9933 10.498 9.5217 8.7247 10.6844 11.4728 8.0451 7.6466 11.9799 11.9799 9.3573 9.7484 10.6092 9.9892 9.3692 7.8439 8.6422 6.4323 6.4061 12.3525 12.8313 12.0967 4.9391 4.1324 3.3353 2.4637 3.2608 2.3121 1.4643 1.6879 2.0736 -2.234 0.8184 -0.1816 -0.6816 -0.1816 1.1231 1.3184 -0.4864 0.8184 0.3184 -1.7232 1.8184 -0.6885 -2.2509 -1.7301 -0.1244 -2.2798 2.2798 -0.6524 -1.7373 -1.7306 -2.2273 -1.724 -1.0269 -1.101 0.2434 1.5624 1.7933 1.7933 -1.0533 -0.7956 1.401 0.7107 -0.0964 0.7331 -2.3036 -1.6077 1.8184 2.4383 1.8184 -2.7269 -2.7238 0.4955 -2.8998 1.6732 2.4077 2.8865 -0.3362 -1.2572 -1.2542 -2.7007 -2.7038 -1.1882 -1.4119 -2.2597 5 6 5 6 3 8 8 8 8 8 8 3 4 5 6 7 14 14 16 17 18 20 13 25 26 27 1 16 17 18 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 436 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07830000000000000000000000000000001800000003060C0000000000060C10000001A00000000000F14A098023206800004008002204200000208002020000888000608880C262284311A823820A4C01108A80780C0F00FA000010000100000C00006000020000080000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9S,13S,14S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9S,13S,14S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8<I>R</I>,9<I>S</I>,13<I>S</I>,14<I>S</I>)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9S,13S,14S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9S,13S,14S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9S,13S,14S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H32O2/c1-4-13-24-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23-3/h6,8,14,18-21H,4-5,7,9-13H2,1-3H3/t18-,19-,20+,21?,22+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IUWKNLFTJBHTSD-QIKJAYGVSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.240230259 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H32O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCOC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCOC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.240230259 24 5 4 1 0 0 0 0 1 -1