(8S,13S,14S)-13-methyl-1-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C36H41NO2 — CID 123962717

IUPAC(8S,13S,14S)-13-methyl-1-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)CC(c4ccc(C(=O)N5CCC(c6ccccc6)CC5)cc4)C3=C1CC2
InChIInChI=1S/C36H41NO2/c1-36-18-5-8-33(36)30-14-13-28-22-29(38)23-32(34(28)31(30)15-19-36)26-9-11-27(12-10-26)35(39)37-20-16-25(17-21-37)24-6-3-2-4-7-24/h2-4,6-7,9-12,22,25,30,32-33H,5,8,13-21,23H2,1H3/t30-,32?,33+,36+/m1/s1
InChIKeyXGQFKLBAQCAPAQ-YYGLGVKPSA-N
MW519.73 g/mol
LogP8.00
Rot. Bonds3

About (8S,13S,14S)-13-methyl-1-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,13S,14S)-13-methyl-1-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 123962717) has the molecular formula C36H41NO2 and a molecular weight of 519.73 g/mol. Its IUPAC name is (8S,13S,14S)-13-methyl-1-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,13S,14S)-13-methyl-1-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID123962717
Molecular FormulaC36H41NO2
Molecular Weight519.73 g/mol
Exact Mass519.31
IUPAC Name(8S,13S,14S)-13-methyl-1-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)CC(c4ccc(C(=O)N5CCC(c6ccccc6)CC5)cc4)C3=C1CC2
InChIInChI=1S/C36H41NO2/c1-36-18-5-8-33(36)30-14-13-28-22-29(38)23-32(34(28)31(30)15-19-36)26-9-11-27(12-10-26)35(39)37-20-16-25(17-21-37)24-6-3-2-4-7-24/h2-4,6-7,9-12,22,25,30,32-33H,5,8,13-21,23H2,1H3/t30-,32?,33+,36+/m1/s1
InChIKeyXGQFKLBAQCAPAQ-YYGLGVKPSA-N
XLogP8.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8S,13S,14S)-13-methyl-1-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

13-methyl-17-(1,1,2,2,2-pentafluoroethoxy)-11-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 123556419
(8S,13S,14S,17S)-1-(4-acetylphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
CID 67022900
phenyl-(3-phenylpyrrolidin-1-yl)methanone
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1-[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]ethanone
CID 43926531
1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 120688199
(8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(piperidine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 89438216
[4-(methylsulfonylmethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 39580416
(2-amino-1-methylcyclopentyl)-(4-phenylpiperidin-1-yl)methanone
CID 82764379
2-(4-phenylpiperidine-1-carbonyl)anthracene-9,10-dione
CID 633858
N-phenyl-4-(4-phenylpiperidine-1-carbonyl)benzenesulfonamide
CID 24660136
(1S,8S,13S,14S,17R)-1-hydroxy-17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 70189814
4-[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 88918050

Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S)-13-methyl-1-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,13S,14S)-13-methyl-1-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 123962717) is (8S,13S,14S)-13-methyl-1-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,13S,14S)-13-methyl-1-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,13S,14S)-13-methyl-1-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)CC(c4ccc(C(=O)N5CCC(c6ccccc6)CC5)cc4)C3=C1CC2.
What is the InChIKey of (8S,13S,14S)-13-methyl-1-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is XGQFKLBAQCAPAQ-YYGLGVKPSA-N. The full InChI is InChI=1S/C36H41NO2/c1-36-18-5-8-33(36)30-14-13-28-22-29(38)23-32(34(28)31(30)15-19-36)26-9-11-27(12-10-26)35(39)37-20-16-25(17-21-37)24-6-3-2-4-7-24/h2-4,6-7,9-12,22,25,30,32-33H,5,8,13-21,23H2,1H3/t30-,32?,33+,36+/m1/s1.
What are the key properties of (8S,13S,14S)-13-methyl-1-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,13S,14S)-13-methyl-1-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 519.73 g/mol, XLogP of 8.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S)-13-methyl-1-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 123962717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).