(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

C19H22BrFO2 — CID 11646611

IUPAC(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
SMILESC[C@]12CC[C@@H]3c4cc(Br)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H](F)C2=O
InChIInChI=1S/C19H22BrFO2/c1-19-7-6-11-12(14(19)4-5-16(21)18(19)23)3-2-10-8-17(22)15(20)9-13(10)11/h8-9,11-12,14,16,22H,2-7H2,1H3/t11-,12+,14-,16+,19-/m0/s1
InChIKeyINLVXIBITZQATN-KJJMCEAESA-N
MW381.29 g/mol
LogP4.92
Rot. Bonds

About (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

(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 (PubChem CID 11646611) has the molecular formula C19H22BrFO2 and a molecular weight of 381.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11646611
Molecular FormulaC19H22BrFO2
Molecular Weight381.29 g/mol
Exact Mass380.08
IUPAC Name(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
SMILESC[C@]12CC[C@@H]3c4cc(Br)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H](F)C2=O
InChIInChI=1S/C19H22BrFO2/c1-19-7-6-11-12(14(19)4-5-16(21)18(19)23)3-2-10-8-17(22)15(20)9-13(10)11/h8-9,11-12,14,16,22H,2-7H2,1H3/t11-,12+,14-,16+,19-/m0/s1
InChIKeyINLVXIBITZQATN-KJJMCEAESA-N
XLogP4.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 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

(8R,9S,13S,14S)-2-bromo-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-thione
CID 11494320
(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
(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
(8R,9S,13S,14S,17S)-2-bromo-16,16,17-trideuterio-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 169435042
(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,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde
CID 57220834
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
1-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone
CID 11130838
(8R,9S,13S,14S)-2-(2-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90900973
(13S)-3-hydroxy-13-methyl-2-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59711612
(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol
CID 11761880
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@@H]3c4cc(Br)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H](F)C2=O.
What is the InChIKey of (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?
The InChIKey is INLVXIBITZQATN-KJJMCEAESA-N. The full InChI is InChI=1S/C19H22BrFO2/c1-19-7-6-11-12(14(19)4-5-16(21)18(19)23)3-2-10-8-17(22)15(20)9-13(10)11/h8-9,11-12,14,16,22H,2-7H2,1H3/t11-,12+,14-,16+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 381.29 g/mol, XLogP of 4.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11646611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).