(8R,9S,10S,13S,14S)-3-(3-fluoro-2-pyridin-2-ylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C30H36FNO — CID 170633550

IUPAC(8R,9S,10S,13S,14S)-3-(3-fluoro-2-pyridin-2-ylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(c3cccc(F)c3-c3ccccn3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C30H36FNO/c1-29-15-13-19(21-6-5-7-25(31)28(21)26-8-3-4-17-32-26)18-20(29)9-10-22-23-11-12-27(33)30(23,2)16-14-24(22)29/h3-8,17,19-20,22-24H,9-16,18H2,1-2H3/t19?,20?,22-,23-,24-,29-,30-/m0/s1
InChIKeyGZXZEZPFNRAQCT-GNOUGRTCSA-N
MW445.62 g/mol
LogP7.58
Rot. Bonds2

About (8R,9S,10S,13S,14S)-3-(3-fluoro-2-pyridin-2-ylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(8R,9S,10S,13S,14S)-3-(3-fluoro-2-pyridin-2-ylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 170633550) has the molecular formula C30H36FNO and a molecular weight of 445.62 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S)-3-(3-fluoro-2-pyridin-2-ylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S)-3-(3-fluoro-2-pyridin-2-ylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID170633550
Molecular FormulaC30H36FNO
Molecular Weight445.62 g/mol
Exact Mass445.28
IUPAC Name(8R,9S,10S,13S,14S)-3-(3-fluoro-2-pyridin-2-ylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(c3cccc(F)c3-c3ccccn3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C30H36FNO/c1-29-15-13-19(21-6-5-7-25(31)28(21)26-8-3-4-17-32-26)18-20(29)9-10-22-23-11-12-27(33)30(23,2)16-14-24(22)29/h3-8,17,19-20,22-24H,9-16,18H2,1-2H3/t19?,20?,22-,23-,24-,29-,30-/m0/s1
InChIKeyGZXZEZPFNRAQCT-GNOUGRTCSA-N
XLogP7.58
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.62
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10S,13S,14S)-3-(3-fluoro-2-pyridin-2-ylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

17-(3-Pyridinyl)androsta-4,16-dien-3-one
CID 196941
(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
(5S,10S,13S)-10,13-Dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-cyclopenta[a]phenanthren-3-one
CID 44461241
(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,16R,17S)-17-(cyclopropanecarbonyl)-13,16-dimethyl-11-(4-quinolin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 44451259
(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
(10R,13S)-10,13-Dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydro-cyclopenta[a]phenanthren-3-one
CID 11725276
(11beta,16alpha,17beta)-17-Cyclopropylcarbonyl-16-methyl-11-[4-(pyrazin-2-yl)phenyl]estra-4,9-dien-3-one
CID 44451277

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S)-3-(3-fluoro-2-pyridin-2-ylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10S,13S,14S)-3-(3-fluoro-2-pyridin-2-ylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 170633550) is (8R,9S,10S,13S,14S)-3-(3-fluoro-2-pyridin-2-ylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,10S,13S,14S)-3-(3-fluoro-2-pyridin-2-ylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10S,13S,14S)-3-(3-fluoro-2-pyridin-2-ylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CCC(c3cccc(F)c3-c3ccccn3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10S,13S,14S)-3-(3-fluoro-2-pyridin-2-ylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is GZXZEZPFNRAQCT-GNOUGRTCSA-N. The full InChI is InChI=1S/C30H36FNO/c1-29-15-13-19(21-6-5-7-25(31)28(21)26-8-3-4-17-32-26)18-20(29)9-10-22-23-11-12-27(33)30(23,2)16-14-24(22)29/h3-8,17,19-20,22-24H,9-16,18H2,1-2H3/t19?,20?,22-,23-,24-,29-,30-/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S)-3-(3-fluoro-2-pyridin-2-ylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(8R,9S,10S,13S,14S)-3-(3-fluoro-2-pyridin-2-ylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 445.62 g/mol, XLogP of 7.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S)-3-(3-fluoro-2-pyridin-2-ylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 170633550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).