(8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(2-pyridin-2-ylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C32H31F2NO2 — CID 129304849

IUPAC(8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(2-pyridin-2-ylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCc1c(F)cc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccn3)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1F
InChIInChI=1S/C32H31F2NO2/c1-19-28(33)16-21(17-29(19)34)26-18-31(2)27(11-13-32(31,37)12-10-22-5-3-4-14-35-22)25-8-6-20-15-23(36)7-9-24(20)30(25)26/h3-5,14-17,25-27,37H,6-9,11,13,18H2,1-2H3/t25-,26+,27-,31-,32-/m0/s1
InChIKeyMNDKIWXCVSLUJT-OXTYFVLSSA-N
MW499.60 g/mol
LogP6.35
Rot. Bonds1

About (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(2-pyridin-2-ylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(2-pyridin-2-ylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304849) has the molecular formula C32H31F2NO2 and a molecular weight of 499.60 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(2-pyridin-2-ylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(2-pyridin-2-ylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID129304849
Molecular FormulaC32H31F2NO2
Molecular Weight499.60 g/mol
Exact Mass499.23
IUPAC Name(8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(2-pyridin-2-ylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCc1c(F)cc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccn3)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1F
InChIInChI=1S/C32H31F2NO2/c1-19-28(33)16-21(17-29(19)34)26-18-31(2)27(11-13-32(31,37)12-10-22-5-3-4-14-35-22)25-8-6-20-15-23(36)7-9-24(20)30(25)26/h3-5,14-17,25-27,37H,6-9,11,13,18H2,1-2H3/t25-,26+,27-,31-,32-/m0/s1
InChIKeyMNDKIWXCVSLUJT-OXTYFVLSSA-N
XLogP6.35
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(2-pyridin-2-ylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8s,11r,13s,14s,16s,17s)-17-Cyclopropylcarbonyl-16-Ethenyl-13-Methyl-11-(4-Pyridin-3-Ylphenyl)-2,6,7,8,11,12,14,15,16,17-Decahydro-1h-Cyclopenta[a]phenanthren-3-One
CID 11555183
(11beta,16alpha,17beta)-17-Cyclopropylcarbon-yl-16-methyl-11-[4-(3-pyridinyl)phenyl]estra-4,9-dien-3-one
CID 11306419
(11beta,16alpha,17beta)-17-Cyclopropylcarbonyl-11-[4-(6-fluoropyridin-3-yl)phenyl]-16-methylestra-4,9-dien-3-one
CID 44451378
(8S,11R,13S,14S,16R,17S)-17-(cyclopropanecarbonyl)-16-ethyl-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 44451409
(8S,11R,13S,14S,17S)-17-(cyclopropanecarbonyl)-13,17-dimethyl-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 44451463
(8S,11R,13S,14S,17S)-17-(cyclopropanecarbonyl)-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 44451475
(8S,11R,13S,14S)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-cyclopentane]-1',3-dione
CID 44451278
(11beta,16alpha,17beta)-17-Cyclopropylcarbonyl-16-methyl-11-[4-(2-pyridinyl)phenyl]estra-4,9-dien-3-one
CID 44451358
(8S,9R,10R,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-prop-1-ynyl-11-(4-pyrrol-1-ylphenyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 134415609
(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-(2-pyridin-2-ylethynyl)-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
CID 44430392
(8R,9S,10R,13S,14S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 66574393
US11124537, Table 3.27.2
CID 129304739

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(2-pyridin-2-ylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(2-pyridin-2-ylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304849) is (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(2-pyridin-2-ylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(2-pyridin-2-ylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(2-pyridin-2-ylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is Cc1c(F)cc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccn3)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1F.
What is the InChIKey of (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(2-pyridin-2-ylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is MNDKIWXCVSLUJT-OXTYFVLSSA-N. The full InChI is InChI=1S/C32H31F2NO2/c1-19-28(33)16-21(17-29(19)34)26-18-31(2)27(11-13-32(31,37)12-10-22-5-3-4-14-35-22)25-8-6-20-15-23(36)7-9-24(20)30(25)26/h3-5,14-17,25-27,37H,6-9,11,13,18H2,1-2H3/t25-,26+,27-,31-,32-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(2-pyridin-2-ylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(2-pyridin-2-ylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 499.60 g/mol, XLogP of 6.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(2-pyridin-2-ylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).