[(3S,10R,13S)-1,1,2,2,4,4,6,11,11,12,12,16-dodecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-3,7,8,9,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-10,13-bis(trideuteriomethyl)-17-(4,5,6-trideuterio-2-methyl-3-pyridinyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-1,1,2,2,4,6,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydrocyclopenta[a]phenanthren-3-one

C101H128N4O6 — CID 157420330

IUPAC[(3S,10R,13S)-1,1,2,2,4,4,6,11,11,12,12,16-dodecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-3,7,8,9,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-10,13-bis(trideuteriomethyl)-17-(4,5,6-trideuterio-2-methyl-3-pyridinyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-1,1,2,2,4,6,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydrocyclopenta[a]phenanthren-3-one
SMILES[2H]C1=C2C([2H])([2H])C([2H])([2H])C3C(CC([2H])([2H])[C@]4(C([2H])([2H])[2H])C(c5c([2H])nc([2H])c([2H])c5[2H])=C([2H])C([2H])([2H])C34)[C@@]2(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C1=O.[2H]C1=C2C([2H])([2H])[C@@H](O)C([2H])([2H])C([2H])([2H])[C@]2(C([2H])([2H])[2H])C2CC([2H])([2H])[C@]3(C([2H])([2H])[2H])C(c4c([2H])nc([2H])c([2H])c4[2H])=C([2H])C([2H])([2H])C3C2C1([2H])[2H].[2H]C1=C2C([2H])([2H])[C@@H](OC(C)=O)C([2H])([2H])C([2H])([2H])[C@]2(C([2H])([2H])[2H])C2C(C1)C1CC([2H])=C(c3c([2H])nc([2H])c([2H])c3[2H])[C@@]1(C([2H])([2H])[2H])C([2H])([2H])C2([2H])[2H].[2H]C1=C2C([2H])([2H])[C@@H](OC(C)=O)C([2H])([2H])C([2H])([2H])[C@]2(C([2H])([2H])[2H])C2CC([2H])([2H])[C@]3(C([2H])([2H])[2H])C(c4c(C)nc([2H])c([2H])c4[2H])=C([2H])C([2H])([2H])C3C2C1([2H])[2H]
InChIInChI=1S/C27H35NO2.C26H33NO2.C24H31NO.C24H29NO/c1-17-21(6-5-15-28-17)23-9-10-24-22-8-7-19-16-20(30-18(2)29)11-13-26(19,3)25(22)12-14-27(23,24)4;1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25;2*1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h5-7,9,15,20,22,24-25H,8,10-14,16H2,1-4H3;4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3;3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3;3-4,7,13-15,19,21-22H,5-6,8-12H2,1-2H3/t20-,22?,24?,25?,26-,27+;20-,21?,23?,24?,25-,26+;18-,19?,21?,22?,23-,24+;19?,21?,22?,23-,24+/m0000/s1/i3D3,4D3,5D,6D,7D,8D2,9D,10D2,11D2,13D2,14D2,15D,16D2;2D3,3D3,4D,5D,6D,8D,10D2,11D2,12D2,13D2,14D,15D2,16D;1D3,2D3,3D,4D,5D,6D2,7D,8D2,9D2,11D2,12D2,13D,14D2,15D;1D3,2D3,3D,4D,5D2,6D2,7D,8D2,9D2,11D2,12D2,13D,14D,15D
InChIKeyBPIFVUAIAQIXKJ-RTAVTFOASA-N
MW1587.72 g/mol
LogP23.25
Rot. Bonds14

About [(3S,10R,13S)-1,1,2,2,4,4,6,11,11,12,12,16-dodecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-3,7,8,9,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-10,13-bis(trideuteriomethyl)-17-(4,5,6-trideuterio-2-methyl-3-pyridinyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-1,1,2,2,4,6,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydrocyclopenta[a]phenanthren-3-one

[(3S,10R,13S)-1,1,2,2,4,4,6,11,11,12,12,16-dodecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-3,7,8,9,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-10,13-bis(trideuteriomethyl)-17-(4,5,6-trideuterio-2-methyl-3-pyridinyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-1,1,2,2,4,6,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydrocyclopenta[a]phenanthren-3-one (PubChem CID 157420330) has the molecular formula C101H128N4O6 and a molecular weight of 1587.72 g/mol. Its IUPAC name is [(3S,10R,13S)-1,1,2,2,4,4,6,11,11,12,12,16-dodecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-3,7,8,9,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-10,13-bis(trideuteriomethyl)-17-(4,5,6-trideuterio-2-methyl-3-pyridinyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-1,1,2,2,4,6,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name[(3S,10R,13S)-1,1,2,2,4,4,6,11,11,12,12,16-dodecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-3,7,8,9,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-10,13-bis(trideuteriomethyl)-17-(4,5,6-trideuterio-2-methyl-3-pyridinyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-1,1,2,2,4,6,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydrocyclopenta[a]phenanthren-3-one
PubChem CID157420330
Molecular FormulaC101H128N4O6
Molecular Weight1587.72 g/mol
Exact Mass1586.57
IUPAC Name[(3S,10R,13S)-1,1,2,2,4,4,6,11,11,12,12,16-dodecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-3,7,8,9,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-10,13-bis(trideuteriomethyl)-17-(4,5,6-trideuterio-2-methyl-3-pyridinyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-1,1,2,2,4,6,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydrocyclopenta[a]phenanthren-3-one
SMILES[2H]C1=C2C([2H])([2H])C([2H])([2H])C3C(CC([2H])([2H])[C@]4(C([2H])([2H])[2H])C(c5c([2H])nc([2H])c([2H])c5[2H])=C([2H])C([2H])([2H])C34)[C@@]2(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C1=O.[2H]C1=C2C([2H])([2H])[C@@H](O)C([2H])([2H])C([2H])([2H])[C@]2(C([2H])([2H])[2H])C2CC([2H])([2H])[C@]3(C([2H])([2H])[2H])C(c4c([2H])nc([2H])c([2H])c4[2H])=C([2H])C([2H])([2H])C3C2C1([2H])[2H].[2H]C1=C2C([2H])([2H])[C@@H](OC(C)=O)C([2H])([2H])C([2H])([2H])[C@]2(C([2H])([2H])[2H])C2C(C1)C1CC([2H])=C(c3c([2H])nc([2H])c([2H])c3[2H])[C@@]1(C([2H])([2H])[2H])C([2H])([2H])C2([2H])[2H].[2H]C1=C2C([2H])([2H])[C@@H](OC(C)=O)C([2H])([2H])C([2H])([2H])[C@]2(C([2H])([2H])[2H])C2CC([2H])([2H])[C@]3(C([2H])([2H])[2H])C(c4c(C)nc([2H])c([2H])c4[2H])=C([2H])C([2H])([2H])C3C2C1([2H])[2H]
InChIInChI=1S/C27H35NO2.C26H33NO2.C24H31NO.C24H29NO/c1-17-21(6-5-15-28-17)23-9-10-24-22-8-7-19-16-20(30-18(2)29)11-13-26(19,3)25(22)12-14-27(23,24)4;1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25;2*1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h5-7,9,15,20,22,24-25H,8,10-14,16H2,1-4H3;4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3;3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3;3-4,7,13-15,19,21-22H,5-6,8-12H2,1-2H3/t20-,22?,24?,25?,26-,27+;20-,21?,23?,24?,25-,26+;18-,19?,21?,22?,23-,24+;19?,21?,22?,23-,24+/m0000/s1/i3D3,4D3,5D,6D,7D,8D2,9D,10D2,11D2,13D2,14D2,15D,16D2;2D3,3D3,4D,5D,6D,8D,10D2,11D2,12D2,13D2,14D,15D2,16D;1D3,2D3,3D,4D,5D,6D2,7D,8D2,9D2,11D2,12D2,13D,14D2,15D;1D3,2D3,3D,4D,5D2,6D2,7D,8D2,9D2,11D2,12D2,13D,14D,15D
InChIKeyBPIFVUAIAQIXKJ-RTAVTFOASA-N
XLogP23.25
TPSA141.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001587.72
LogP ≤ 523.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(3S,10R,13S)-1,1,2,2,4,4,6,11,11,12,12,16-dodecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-3,7,8,9,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-10,13-bis(trideuteriomethyl)-17-(4,5,6-trideuterio-2-methyl-3-pyridinyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-1,1,2,2,4,6,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;tris((1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,6-dimethyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one)
CID 90877399
(1R,3aR,4aS,6R,8aR,9S,9aS)-6-acetyl-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-carboxylic acid
CID 91357080
(3S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate;(3S,10R,13S)-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 157576614
(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,6-dimethyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 157966524
(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3aR,4R,9aS)-8-fluoro-6-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
CID 158598915
bis((3R,4S)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one);(3R,4S)-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1,6-dione
CID 159481194
bis((3S,4R)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one);(3S,4R)-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1,6-dione
CID 159481197
(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,6-dimethyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 159716108
(1R,3aR,4aS,6R,8aR,9S,9aS)-6-acetyl-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-carboxylic acid;methane
CID 160380994
2-[6-[(E)-2-[(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-yl]ethenyl]-3-pyridinyl]benzonitrile;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 161308241
(1R,3aR,4aS,6R,8aR,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;bis((1R,3aR,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,6-dimethyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one)
CID 161332797
bis((1R)-6-hydroxy-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one);(1R)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3,6-dione
CID 161952668

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13S)-1,1,2,2,4,4,6,11,11,12,12,16-dodecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-3,7,8,9,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-10,13-bis(trideuteriomethyl)-17-(4,5,6-trideuterio-2-methyl-3-pyridinyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-1,1,2,2,4,6,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of [(3S,10R,13S)-1,1,2,2,4,4,6,11,11,12,12,16-dodecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-3,7,8,9,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-10,13-bis(trideuteriomethyl)-17-(4,5,6-trideuterio-2-methyl-3-pyridinyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-1,1,2,2,4,6,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydrocyclopenta[a]phenanthren-3-one (CID 157420330) is [(3S,10R,13S)-1,1,2,2,4,4,6,11,11,12,12,16-dodecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-3,7,8,9,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-10,13-bis(trideuteriomethyl)-17-(4,5,6-trideuterio-2-methyl-3-pyridinyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-1,1,2,2,4,6,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for [(3S,10R,13S)-1,1,2,2,4,4,6,11,11,12,12,16-dodecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-3,7,8,9,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-10,13-bis(trideuteriomethyl)-17-(4,5,6-trideuterio-2-methyl-3-pyridinyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-1,1,2,2,4,6,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for [(3S,10R,13S)-1,1,2,2,4,4,6,11,11,12,12,16-dodecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-3,7,8,9,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-10,13-bis(trideuteriomethyl)-17-(4,5,6-trideuterio-2-methyl-3-pyridinyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-1,1,2,2,4,6,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydrocyclopenta[a]phenanthren-3-one is [2H]C1=C2C([2H])([2H])C([2H])([2H])C3C(CC([2H])([2H])[C@]4(C([2H])([2H])[2H])C(c5c([2H])nc([2H])c([2H])c5[2H])=C([2H])C([2H])([2H])C34)[C@@]2(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C1=O.[2H]C1=C2C([2H])([2H])[C@@H](O)C([2H])([2H])C([2H])([2H])[C@]2(C([2H])([2H])[2H])C2CC([2H])([2H])[C@]3(C([2H])([2H])[2H])C(c4c([2H])nc([2H])c([2H])c4[2H])=C([2H])C([2H])([2H])C3C2C1([2H])[2H].[2H]C1=C2C([2H])([2H])[C@@H](OC(C)=O)C([2H])([2H])C([2H])([2H])[C@]2(C([2H])([2H])[2H])C2C(C1)C1CC([2H])=C(c3c([2H])nc([2H])c([2H])c3[2H])[C@@]1(C([2H])([2H])[2H])C([2H])([2H])C2([2H])[2H].[2H]C1=C2C([2H])([2H])[C@@H](OC(C)=O)C([2H])([2H])C([2H])([2H])[C@]2(C([2H])([2H])[2H])C2CC([2H])([2H])[C@]3(C([2H])([2H])[2H])C(c4c(C)nc([2H])c([2H])c4[2H])=C([2H])C([2H])([2H])C3C2C1([2H])[2H].
What is the InChIKey of [(3S,10R,13S)-1,1,2,2,4,4,6,11,11,12,12,16-dodecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-3,7,8,9,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-10,13-bis(trideuteriomethyl)-17-(4,5,6-trideuterio-2-methyl-3-pyridinyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-1,1,2,2,4,6,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is BPIFVUAIAQIXKJ-RTAVTFOASA-N. The full InChI is InChI=1S/C27H35NO2.C26H33NO2.C24H31NO.C24H29NO/c1-17-21(6-5-15-28-17)23-9-10-24-22-8-7-19-16-20(30-18(2)29)11-13-26(19,3)25(22)12-14-27(23,24)4;1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25;2*1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h5-7,9,15,20,22,24-25H,8,10-14,16H2,1-4H3;4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3;3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3;3-4,7,13-15,19,21-22H,5-6,8-12H2,1-2H3/t20-,22?,24?,25?,26-,27+;20-,21?,23?,24?,25-,26+;18-,19?,21?,22?,23-,24+;19?,21?,22?,23-,24+/m0000/s1/i3D3,4D3,5D,6D,7D,8D2,9D,10D2,11D2,13D2,14D2,15D,16D2;2D3,3D3,4D,5D,6D,8D,10D2,11D2,12D2,13D2,14D,15D2,16D;1D3,2D3,3D,4D,5D,6D2,7D,8D2,9D2,11D2,12D2,13D,14D2,15D;1D3,2D3,3D,4D,5D2,6D2,7D,8D2,9D2,11D2,12D2,13D,14D,15D.
What are the key properties of [(3S,10R,13S)-1,1,2,2,4,4,6,11,11,12,12,16-dodecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-3,7,8,9,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-10,13-bis(trideuteriomethyl)-17-(4,5,6-trideuterio-2-methyl-3-pyridinyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-1,1,2,2,4,6,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydrocyclopenta[a]phenanthren-3-one?
[(3S,10R,13S)-1,1,2,2,4,4,6,11,11,12,12,16-dodecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-3,7,8,9,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-10,13-bis(trideuteriomethyl)-17-(4,5,6-trideuterio-2-methyl-3-pyridinyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-1,1,2,2,4,6,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 1587.72 g/mol, XLogP of 23.25, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10R,13S)-1,1,2,2,4,4,6,11,11,12,12,16-dodecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-3,7,8,9,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-10,13-bis(trideuteriomethyl)-17-(4,5,6-trideuterio-2-methyl-3-pyridinyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate;(3S,10R,13S)-1,1,2,2,4,4,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydro-3H-cyclopenta[a]phenanthren-3-ol;(10R,13S)-1,1,2,2,4,6,6,7,7,12,12,15,15,16-tetradecadeuterio-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-10,13-bis(trideuteriomethyl)-8,9,11,14-tetrahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 157420330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).