49800048 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 66 67 8 8 7 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 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 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 19 20 20 20 21 21 22 22 22 23 23 24 24 26 27 27 28 28 30 30 30 31 31 31 32 32 32 7 49 25 29 31 32 5 7 8 14 6 9 33 12 13 34 10 19 11 35 36 10 37 38 40 41 12 17 39 15 16 42 43 44 45 46 18 20 18 47 48 23 24 21 26 22 50 51 25 52 25 53 54 27 55 28 56 30 29 57 29 58 59 60 61 62 63 64 65 66 67 1 1 2 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 2 1 2 3 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 4 5 8 7 14 2 1 5 4 9 6 33 2 1 6 5 12 13 34 1 1 7 1 10 4 19 2 1 11 8 12 17 39 1 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 66 67 8.701 2.6691 2.866 8.0622 8.0622 7.1962 9.0084 7.1962 9.0084 9.592 6.3301 6.3301 7.2122 8.0622 5.4201 6.3142 5.4641 5.4121 9.8184 4.4933 4.4767 3.5454 4.5981 5.4641 3.537 10.6285 3.732 4.5981 3.732 11.4385 2.866 2 8.1521 7.9355 7.5947 6.7976 8.7574 9.5458 6.3301 10.0529 10.0529 7.4302 7.8214 8.6822 8.0622 7.4422 5.9169 6.7151 9.1167 4.9015 4.1034 4.4791 3.3408 2.9338 4.5981 6.001 3.1951 4.5981 11.8021 11.9407 11.0749 3.486 2.866 2.246 1.69 1.4631 2.31 1.3054 -3.0032 2.0491 0.0491 -0.9509 -1.4509 0.3538 0.5491 -1.2556 -0.4509 0.0491 -0.9509 -2.4924 1.0491 -1.4578 -3.0202 0.5491 -2.4994 0.9402 -0.8937 -3.0491 -1.4216 0.0491 1.5491 -2.5066 1.5266 0.5491 2.0491 1.5491 2.113 3.0491 1.5491 -1.7961 -1.8702 1.024 1.024 -1.8226 -1.5649 0.6691 -0.8656 -0.0362 -3.0728 -2.3769 1.0491 1.6691 1.0491 -3.4962 -3.4931 1.7654 -0.427 -0.4116 -3.6691 -0.8363 -1.523 -0.5709 1.8591 0.2391 2.6691 1.6107 2.4765 2.6152 3.0491 3.6691 3.0491 2.086 1.2391 1.0122 6 6 5 5 5 8 8 8 8 8 8 4 5 6 7 11 17 17 23 24 27 28 14 33 34 1 17 23 24 27 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 921 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A3000000000000000000000000000000180000000306081000000000060810000001E00000800000F4C81980432C083000200C812A45240088200002102000888010864C8082032C0919184600864800048C90798C8F08F8800000000000000900004000020000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,11R,13R,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,11R,13R,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8<I>S</I>,11<I>R</I>,13<I>R</I>,14<I>S</I>,17<I>S</I>)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,11R,13R,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,11R,13R,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-oxidanyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,11R,13R,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28+,29-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VKHAHZOOUSRJNA-NVVJBRLPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.266779359 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H35NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC#C[C@@]1(CC[C@@H]2[C@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 40.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.266779359 32 5 5 0 0 0 0 0 1 -1