(8S,10R,13S,14S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

C21H25FO3 — CID 57289517

IUPAC(8S,10R,13S,14S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1C(F)C[C@@H]1C2=CC[C@]2(C)C(C(=O)CO)CC[C@@H]12
InChIInChI=1S/C21H25FO3/c1-20-8-6-15-13(14(20)3-4-16(20)19(25)11-23)10-18(22)17-9-12(24)5-7-21(15,17)2/h5-7,9,13-14,16,18,23H,3-4,8,10-11H2,1-2H3/t13-,14-,16?,18?,20-,21+/m0/s1
InChIKeyOJERZXBQKIFYAO-RFOKLLNISA-N
MW344.43 g/mol
LogP3.34
Rot. Bonds2

About (8S,10R,13S,14S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

(8S,10R,13S,14S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57289517) has the molecular formula C21H25FO3 and a molecular weight of 344.43 g/mol. Its IUPAC name is (8S,10R,13S,14S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10R,13S,14S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID57289517
Molecular FormulaC21H25FO3
Molecular Weight344.43 g/mol
Exact Mass344.18
IUPAC Name(8S,10R,13S,14S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1C(F)C[C@@H]1C2=CC[C@]2(C)C(C(=O)CO)CC[C@@H]12
InChIInChI=1S/C21H25FO3/c1-20-8-6-15-13(14(20)3-4-16(20)19(25)11-23)10-18(22)17-9-12(24)5-7-21(15,17)2/h5-7,9,13-14,16,18,23H,3-4,8,10-11H2,1-2H3/t13-,14-,16?,18?,20-,21+/m0/s1
InChIKeyOJERZXBQKIFYAO-RFOKLLNISA-N
XLogP3.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,10R,13S,14S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-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

2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 22790502
(6S,8S,10R,13S,14S)-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one
CID 13066982
(8S,10R,13S,14S,17R)-17-acetyl-6-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one
CID 70468257
(8S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18607933
S-methyl (6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
CID 88907818
(8S,10S,13S,14S,17S)-17-(2-hydroxypropanoyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 140995342
(8S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;but-2-enedioic acid
CID 67664147
(6S,9S,14S)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142985073
11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 123833077
17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 123413157
2-(17-acetyl-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)acetic acid
CID 71340756
(6R,8S,9R,10S,11R,13S,14S,16S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 99565309

Frequently Asked Questions

What is the IUPAC name of (8S,10R,13S,14S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10R,13S,14S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (CID 57289517) is (8S,10R,13S,14S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10R,13S,14S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10R,13S,14S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is C[C@]12C=CC(=O)C=C1C(F)C[C@@H]1C2=CC[C@]2(C)C(C(=O)CO)CC[C@@H]12.
What is the InChIKey of (8S,10R,13S,14S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is OJERZXBQKIFYAO-RFOKLLNISA-N. The full InChI is InChI=1S/C21H25FO3/c1-20-8-6-15-13(14(20)3-4-16(20)19(25)11-23)10-18(22)17-9-12(24)5-7-21(15,17)2/h5-7,9,13-14,16,18,23H,3-4,8,10-11H2,1-2H3/t13-,14-,16?,18?,20-,21+/m0/s1.
What are the key properties of (8S,10R,13S,14S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
(8S,10R,13S,14S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 344.43 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R,13S,14S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57289517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).