1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-deuterio-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;2,2-dideuterio-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3,17-dideuterio-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5,17-dideuterio-3-hydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C125H202O12 — CID 159306155

IUPAC1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-deuterio-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;2,2-dideuterio-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3,17-dideuterio-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5,17-dideuterio-3-hydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES[2H]C([2H])(C)C(=O)[C@@]1([2H])CC[C@H]2[C@@H]3CC[C@H]4C[C@]([2H])(O)CC[C@@H]4[C@H]3CC[C@@]21C.[2H][C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1.[2H][C@@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3CC[C@]2([2H])C1.[2H][C@@]12CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]1(C)CC[C@@H](O)C2.[2H][C@@]12CC[C@H]3[C@@H]4CC[C@]([2H])(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]1(C)CC[C@@H](O)C2.[2H][C@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3CC[C@@]2([2H])C1
InChIInChI=1S/5C21H34O2.C20H32O2/c4*1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3;1-3-20(23)19-9-8-18-17-6-4-13-12-14(22)5-7-15(13)16(17)10-11-21(18,19)2;1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4*14-19,23H,4-12H2,1-3H3;13-19,22H,3-12H2,1-2H3;13-19,22H,3-11H2,1-2H3/t2*14-,15+,16-,17+,18-,19-,20-,21+;14-,15-,16+,17-,18+,19+,20+,21-;14-,15-,16-,17+,18-,19-,20-,21+;13-,14+,15-,16+,17+,18-,19+,21-;13-,14+,15-,16+,17+,18+,19-,20+/m001000/s1/i14D,17D;14D;2*14D,15D;3D2,14D,19D;14D
InChIKeyLBYFCRUEQGWCSI-IRQYXLPSSA-N
MW1909.05 g/mol
LogP27.18
Rot. Bonds7

About 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-deuterio-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;2,2-dideuterio-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3,17-dideuterio-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5,17-dideuterio-3-hydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-deuterio-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;2,2-dideuterio-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3,17-dideuterio-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5,17-dideuterio-3-hydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 159306155) has the molecular formula C125H202O12 and a molecular weight of 1909.05 g/mol. Its IUPAC name is 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-deuterio-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;2,2-dideuterio-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3,17-dideuterio-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5,17-dideuterio-3-hydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-deuterio-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;2,2-dideuterio-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3,17-dideuterio-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5,17-dideuterio-3-hydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID159306155
Molecular FormulaC125H202O12
Molecular Weight1909.05 g/mol
Exact Mass1907.59
IUPAC Name1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-deuterio-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;2,2-dideuterio-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3,17-dideuterio-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5,17-dideuterio-3-hydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES[2H]C([2H])(C)C(=O)[C@@]1([2H])CC[C@H]2[C@@H]3CC[C@H]4C[C@]([2H])(O)CC[C@@H]4[C@H]3CC[C@@]21C.[2H][C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1.[2H][C@@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3CC[C@]2([2H])C1.[2H][C@@]12CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]1(C)CC[C@@H](O)C2.[2H][C@@]12CC[C@H]3[C@@H]4CC[C@]([2H])(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]1(C)CC[C@@H](O)C2.[2H][C@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3CC[C@@]2([2H])C1
InChIInChI=1S/5C21H34O2.C20H32O2/c4*1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3;1-3-20(23)19-9-8-18-17-6-4-13-12-14(22)5-7-15(13)16(17)10-11-21(18,19)2;1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4*14-19,23H,4-12H2,1-3H3;13-19,22H,3-12H2,1-2H3;13-19,22H,3-11H2,1-2H3/t2*14-,15+,16-,17+,18-,19-,20-,21+;14-,15-,16+,17-,18+,19+,20+,21-;14-,15-,16-,17+,18-,19-,20-,21+;13-,14+,15-,16+,17+,18-,19+,21-;13-,14+,15-,16+,17+,18+,19-,20+/m001000/s1/i14D,17D;14D;2*14D,15D;3D2,14D,19D;14D
InChIKeyLBYFCRUEQGWCSI-IRQYXLPSSA-N
XLogP27.18
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001909.05
LogP ≤ 527.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-deuterio-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;2,2-dideuterio-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3,17-dideuterio-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5,17-dideuterio-3-hydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 140936077
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-5-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 140936090
ethane;1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 144732835
1-[(3R,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 40768279
1-[(3R,5S,8S,9R,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 163335521
1-[(3S,5S,8S,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7002334
1-[(5R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 16757968
1-[(3R,5R,8S,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 100932874
2-bromo-1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 123282813
ethane;1-[(8R,10S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145168866
1-[(3S,5S,8R,9R,10S,13S,14S,17S)-13-ethyl-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70633040
1-[(3R,5S,8R,9S,10S,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;molecular hydrogen
CID 145065305

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-deuterio-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;2,2-dideuterio-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3,17-dideuterio-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5,17-dideuterio-3-hydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-deuterio-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;2,2-dideuterio-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3,17-dideuterio-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5,17-dideuterio-3-hydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 159306155) is 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-deuterio-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;2,2-dideuterio-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3,17-dideuterio-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5,17-dideuterio-3-hydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-deuterio-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;2,2-dideuterio-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3,17-dideuterio-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5,17-dideuterio-3-hydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-deuterio-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;2,2-dideuterio-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3,17-dideuterio-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5,17-dideuterio-3-hydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is [2H]C([2H])(C)C(=O)[C@@]1([2H])CC[C@H]2[C@@H]3CC[C@H]4C[C@]([2H])(O)CC[C@@H]4[C@H]3CC[C@@]21C.[2H][C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1.[2H][C@@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3CC[C@]2([2H])C1.[2H][C@@]12CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]1(C)CC[C@@H](O)C2.[2H][C@@]12CC[C@H]3[C@@H]4CC[C@]([2H])(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]1(C)CC[C@@H](O)C2.[2H][C@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3CC[C@@]2([2H])C1.
What is the InChIKey of 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-deuterio-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;2,2-dideuterio-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3,17-dideuterio-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5,17-dideuterio-3-hydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is LBYFCRUEQGWCSI-IRQYXLPSSA-N. The full InChI is InChI=1S/5C21H34O2.C20H32O2/c4*1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3;1-3-20(23)19-9-8-18-17-6-4-13-12-14(22)5-7-15(13)16(17)10-11-21(18,19)2;1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4*14-19,23H,4-12H2,1-3H3;13-19,22H,3-12H2,1-2H3;13-19,22H,3-11H2,1-2H3/t2*14-,15+,16-,17+,18-,19-,20-,21+;14-,15-,16+,17-,18+,19+,20+,21-;14-,15-,16-,17+,18-,19-,20-,21+;13-,14+,15-,16+,17+,18-,19+,21-;13-,14+,15-,16+,17+,18+,19-,20+/m001000/s1/i14D,17D;14D;2*14D,15D;3D2,14D,19D;14D.
What are the key properties of 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-deuterio-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;2,2-dideuterio-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3,17-dideuterio-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5,17-dideuterio-3-hydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-deuterio-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;2,2-dideuterio-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3,17-dideuterio-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5,17-dideuterio-3-hydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 1909.05 g/mol, XLogP of 27.18, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-deuterio-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;2,2-dideuterio-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3,17-dideuterio-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,5-dideuterio-3-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9S,10S,13S,14S,17S)-5,17-dideuterio-3-hydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 159306155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).