(8S,9S,10S,13S,14S)-2-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C19H25FO2 — CID 123799041

IUPAC(8S,9S,10S,13S,14S)-2-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C(F)=C[C@]3(C)[C@H]1C(O)C2
InChIInChI=1S/C19H25FO2/c1-18-7-3-4-13(18)12-6-5-11-8-15(21)14(20)9-19(11,2)17(12)16(22)10-18/h8-9,12-13,16-17,22H,3-7,10H2,1-2H3/t12-,13-,16?,17+,18-,19-/m0/s1
InChIKeyYCWRAJLZDYCAMR-YNLAKYLISA-N
MW304.40 g/mol
LogP3.95
Rot. Bonds

About (8S,9S,10S,13S,14S)-2-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10S,13S,14S)-2-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 123799041) has the molecular formula C19H25FO2 and a molecular weight of 304.40 g/mol. Its IUPAC name is (8S,9S,10S,13S,14S)-2-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10S,13S,14S)-2-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID123799041
Molecular FormulaC19H25FO2
Molecular Weight304.40 g/mol
Exact Mass304.18
IUPAC Name(8S,9S,10S,13S,14S)-2-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C(F)=C[C@]3(C)[C@H]1C(O)C2
InChIInChI=1S/C19H25FO2/c1-18-7-3-4-13(18)12-6-5-11-8-15(21)14(20)9-19(11,2)17(12)16(22)10-18/h8-9,12-13,16-17,22H,3-7,10H2,1-2H3/t12-,13-,16?,17+,18-,19-/m0/s1
InChIKeyYCWRAJLZDYCAMR-YNLAKYLISA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze (8S,9S,10S,13S,14S)-2-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

S-(fluoromethyl) (8S,9S,10R,13S,14S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbothioate
CID 91351887
(8S,9R,10R,13S,14S)-11-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 56975073
(8S,9S,10S,13S,14S)-2-(fluoromethylsulfanyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 54239813
[(8S,9S,10S,11S,13S,14S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-ethoxyacetate
CID 68960755
(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-2,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57027223
(8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 91519810
(5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162941181
(8S,9S,10R,13S,14S)-1,1,2-trihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one
CID 121452154
17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 23331590
(10R,13S,17R)-17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 160840678
(6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163800565
(8S,9S,10S,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69349912

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14S)-2-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10S,13S,14S)-2-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 123799041) is (8S,9S,10S,13S,14S)-2-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10S,13S,14S)-2-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10S,13S,14S)-2-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C(F)=C[C@]3(C)[C@H]1C(O)C2.
What is the InChIKey of (8S,9S,10S,13S,14S)-2-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is YCWRAJLZDYCAMR-YNLAKYLISA-N. The full InChI is InChI=1S/C19H25FO2/c1-18-7-3-4-13(18)12-6-5-11-8-15(21)14(20)9-19(11,2)17(12)16(22)10-18/h8-9,12-13,16-17,22H,3-7,10H2,1-2H3/t12-,13-,16?,17+,18-,19-/m0/s1.
What are the key properties of (8S,9S,10S,13S,14S)-2-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10S,13S,14S)-2-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 304.40 g/mol, XLogP of 3.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13S,14S)-2-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 123799041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).