(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

C22H25FO3 — CID 70468257

IUPAC(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
SMILESC=C1C[C@H]2[C@@H]3CC(F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(C)=O
InChIInChI=1S/C22H25FO3/c1-12-9-17-15-11-19(23)18-10-14(25)5-7-20(18,3)16(15)6-8-21(17,4)22(12,26)13(2)24/h5-7,10,15,17,19,26H,1,8-9,11H2,2-4H3/t15-,17+,19?,20-,21+,22+/m1/s1
InChIKeyVYUIYFCVAWYPBH-GULXKYHOSA-N
MW356.44 g/mol
LogP3.65
Rot. Bonds1

About (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

(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 (PubChem CID 70468257) has the molecular formula C22H25FO3 and a molecular weight of 356.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70468257
Molecular FormulaC22H25FO3
Molecular Weight356.44 g/mol
Exact Mass356.18
IUPAC Name(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
SMILESC=C1C[C@H]2[C@@H]3CC(F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(C)=O
InChIInChI=1S/C22H25FO3/c1-12-9-17-15-11-19(23)18-10-14(25)5-7-20(18,3)16(15)6-8-21(17,4)22(12,26)13(2)24/h5-7,10,15,17,19,26H,1,8-9,11H2,2-4H3/t15-,17+,19?,20-,21+,22+/m1/s1
InChIKeyVYUIYFCVAWYPBH-GULXKYHOSA-N
XLogP3.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.65
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,17R)-17-acetyl-6-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

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
(6S,8S,9R,10S,11R,13S,14S,17R)-17-acetyl-6,9-difluoro-11,17-dihydroxy-10,13-dimethyl-16-methylidene-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22793222
(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)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 57289517
[(6S,8S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 3083144
(6S,8S,10R,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 10205441
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
(8S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-16-methylidene-7,8,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22809882
(1S,2S,4R,8S,9S,13R,19S)-19-chloro-8-(2-chloro-2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14,17-trien-16-one
CID 22800805
(6S,10R,13S,17R)-6,10,13,17-tetramethyl-17-propan-2-yloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 145224577
(6S,8S,10R,13S,14S,16S,17R)-6-fluoro-17-(2-hydroxyethyl)-10,13,16-trimethyl-3,6,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ol
CID 70348012
(6S,8S,9S,10R,11S,13S,14S,16R,17R)-17-acetyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22793232

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C[C@H]2[C@@H]3CC(F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(C)=O.
What is the InChIKey of (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?
The InChIKey is VYUIYFCVAWYPBH-GULXKYHOSA-N. The full InChI is InChI=1S/C22H25FO3/c1-12-9-17-15-11-19(23)18-10-14(25)5-7-20(18,3)16(15)6-8-21(17,4)22(12,26)13(2)24/h5-7,10,15,17,19,26H,1,8-9,11H2,2-4H3/t15-,17+,19?,20-,21+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 356.44 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70468257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).