9806190 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 68 69 70 71 72 73 74 75 76 8 8 8 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 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 1 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 22 23 23 23 24 24 25 25 26 26 26 27 28 28 29 29 31 31 32 32 33 33 33 35 35 35 36 36 36 37 37 37 9 27 19 24 35 27 30 34 36 37 8 9 11 16 10 12 38 13 19 15 17 39 14 40 41 13 42 43 44 45 15 21 46 18 47 48 49 20 50 51 22 23 24 22 52 53 28 29 25 26 54 55 56 57 30 58 30 59 60 33 31 61 32 62 34 63 34 64 65 66 67 68 69 70 71 72 73 74 75 76 1 1 2 1 1 2 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 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 9 11 16 1 1 8 7 12 10 38 2 1 9 1 7 13 19 1 1 10 8 15 17 39 1 1 14 11 15 21 46 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 68 69 70 71 72 73 74 75 76 8.701 10.4114 11.5842 9.8622 2.6691 2.866 8.0622 8.0622 9.0084 7.1962 7.1962 9.0084 9.592 6.3301 6.3301 8.0622 7.2122 5.4201 10.0031 6.3142 5.4641 5.4121 4.4933 10.5895 4.4767 3.5454 8.9106 4.5981 5.4641 3.537 3.732 4.5981 8.1686 3.732 12.1706 2.866 2 8.1521 7.9355 7.5947 6.7976 8.7574 9.5458 10.0529 10.0529 6.3301 8.6822 8.0622 7.4422 7.4302 7.8214 5.9169 6.7151 4.9015 4.1034 10.0318 10.7593 4.4791 3.3408 2.9338 4.5981 6.001 3.1951 4.5981 8.5843 7.7086 7.753 11.6683 12.5341 12.6728 3.486 2.866 2.246 1.69 1.4631 2.31 1.3054 1.3695 -0.2506 2.5906 -3.0032 2.0491 0.0491 -0.9509 0.3538 -1.4509 0.5491 -1.2556 -0.4509 0.0491 -0.9509 1.0491 -2.4924 -1.4578 0.4566 -3.0202 0.5491 -2.4994 -0.8937 -0.3534 -3.0491 -1.4216 2.2832 0.0491 1.5491 -2.5066 0.5491 2.0491 2.9536 1.5491 -1.0606 3.0491 1.5491 -1.7961 -1.8702 1.024 1.024 -1.8226 -1.5649 -0.8656 -0.0362 0.6691 1.0491 1.6691 1.0491 -3.0728 -2.3769 -3.4962 -3.4931 -0.427 -0.4116 -0.6242 -0.9497 -3.6691 -0.8363 -1.523 -0.5709 1.8591 0.2391 2.6691 3.4136 3.3693 2.4936 -1.4242 -1.5628 -0.6971 3.0491 3.6691 3.0491 2.086 1.2391 1.0122 5 6 6 5 5 8 8 8 8 8 8 7 8 9 10 14 21 21 28 29 31 32 16 38 1 39 21 28 29 31 32 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1020 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A3800000000000000000000000000000180000000306081000000000060810000001E00000000000F4CA1980632C8830004008802A4D248028200002102000888014864C8082032C0919586200865800048C90798C8F08F8800000000000000900004000020000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxy-1-oxoethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8<I>S</I>,11<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyethanoyl)-13-methyl-3-oxidanylidene-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-3-keto-17-(2-methoxyacetyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-25-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4/h6-7,9-10,16,25-27H,8,11-15,17-18H2,1-5H3/t25-,26+,27-,30-,31-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JVBGZFRPTRKSBB-MJBQOYBXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 505.28282334 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H39NO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 505.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)C(=O)COC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)O[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)C(=O)COC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 72.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 505.28282334 37 5 5 0 0 0 0 0 1 -1