(8R,9S,13S,14S,16R)-2-chloro-13-ethyl-16-fluoro-3-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C19H22ClFO2 — CID 11580851

IUPAC(8R,9S,13S,14S,16R)-2-chloro-13-ethyl-16-fluoro-3-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCC[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1C[C@@H](F)C2=O
InChIInChI=1S/C19H22ClFO2/c1-2-19-6-5-11-12(14(19)9-16(21)18(19)23)4-3-10-7-17(22)15(20)8-13(10)11/h7-8,11-12,14,16,22H,2-6,9H2,1H3/t11-,12+,14-,16+,19-/m0/s1
InChIKeyALOOGEWVXDFNAE-KJJMCEAESA-N
MW336.83 g/mol
LogP4.81
Rot. Bonds1

About (8R,9S,13S,14S,16R)-2-chloro-13-ethyl-16-fluoro-3-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S,16R)-2-chloro-13-ethyl-16-fluoro-3-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 11580851) has the molecular formula C19H22ClFO2 and a molecular weight of 336.83 g/mol. Its IUPAC name is (8R,9S,13S,14S,16R)-2-chloro-13-ethyl-16-fluoro-3-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S,16R)-2-chloro-13-ethyl-16-fluoro-3-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID11580851
Molecular FormulaC19H22ClFO2
Molecular Weight336.83 g/mol
Exact Mass336.13
IUPAC Name(8R,9S,13S,14S,16R)-2-chloro-13-ethyl-16-fluoro-3-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCC[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1C[C@@H](F)C2=O
InChIInChI=1S/C19H22ClFO2/c1-2-19-6-5-11-12(14(19)9-16(21)18(19)23)4-3-10-7-17(22)15(20)8-13(10)11/h7-8,11-12,14,16,22H,2-6,9H2,1H3/t11-,12+,14-,16+,19-/m0/s1
InChIKeyALOOGEWVXDFNAE-KJJMCEAESA-N
XLogP4.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.83
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8R,9S,13S,14S,16R)-2-chloro-13-ethyl-16-fluoro-3-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8R,9S,13S,14S,16R)-2-chloro-16-fluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 11716781
(2R,4aS,4bR,10bS,12aS)-12a-ethyl-2-fluoro-8-hydroxy-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
CID 11530519
(8R,9S,13S,14S,16S)-13-ethyl-3-hydroxy-16-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane
CID 70549753
(2R,4aS,4bR,10bS,12aS)-9-bromo-2-fluoro-8-hydroxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
CID 11646611
(8R,9S,13S,14S)-2-dimethylarsanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 87793404
(7S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one
CID 11609389
(1R,2S,4S,7S,10S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one
CID 11580518
[(8R,9S,13S,14S,16S)-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
CID 10093577
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
(8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10401972
(13R,17R)-17-(2,2-difluoroethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 58972069
(8S,9S,13S,14S)-2-ethyl-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 69274004

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,16R)-2-chloro-13-ethyl-16-fluoro-3-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S,16R)-2-chloro-13-ethyl-16-fluoro-3-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 11580851) is (8R,9S,13S,14S,16R)-2-chloro-13-ethyl-16-fluoro-3-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S,16R)-2-chloro-13-ethyl-16-fluoro-3-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S,16R)-2-chloro-13-ethyl-16-fluoro-3-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CC[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1C[C@@H](F)C2=O.
What is the InChIKey of (8R,9S,13S,14S,16R)-2-chloro-13-ethyl-16-fluoro-3-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is ALOOGEWVXDFNAE-KJJMCEAESA-N. The full InChI is InChI=1S/C19H22ClFO2/c1-2-19-6-5-11-12(14(19)9-16(21)18(19)23)4-3-10-7-17(22)15(20)8-13(10)11/h7-8,11-12,14,16,22H,2-6,9H2,1H3/t11-,12+,14-,16+,19-/m0/s1.
What are the key properties of (8R,9S,13S,14S,16R)-2-chloro-13-ethyl-16-fluoro-3-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S,16R)-2-chloro-13-ethyl-16-fluoro-3-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 336.83 g/mol, XLogP of 4.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,16R)-2-chloro-13-ethyl-16-fluoro-3-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11580851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).