9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C23H31FO4 — CID 90909396

IUPAC9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
InChIInChI=1S/C23H31FO4/c1-5-18(26)22(28)9-7-15-17-10-13(2)16-11-14(25)6-8-20(16,3)23(17,24)19(27)12-21(15,22)4/h6,8,11,13,15,17,19,27-28H,5,7,9-10,12H2,1-4H3
InChIKeyOQLYMKDQXUAABV-UHFFFAOYSA-N
MW390.50 g/mol
LogP3.31
Rot. Bonds2

About 9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 90909396) has the molecular formula C23H31FO4 and a molecular weight of 390.50 g/mol. Its IUPAC name is 9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID90909396
Molecular FormulaC23H31FO4
Molecular Weight390.50 g/mol
Exact Mass390.22
IUPAC Name9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
InChIInChI=1S/C23H31FO4/c1-5-18(26)22(28)9-7-15-17-10-13(2)16-11-14(25)6-8-20(16,3)23(17,24)19(27)12-21(15,22)4/h6,8,11,13,15,17,19,27-28H,5,7,9-10,12H2,1-4H3
InChIKeyOQLYMKDQXUAABV-UHFFFAOYSA-N
XLogP3.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(6S,8R,9S,10S,11S,13S,14R,17S)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918633
(6R,8R,9R,10S,11S,13R,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 6604245
(6R,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 166024605
(6S,9R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 167164861
(8R,9S,10R,11S,13S,14S,17S)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 6713129
(6S,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-[2-[(2-nitrophenyl)methoxy]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70469799
(6S,8S,9R,10S,11S,13S,14S,17R)-9-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 13324913
[(6S,8R,9S,10R,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 53298327
[2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67810596
(8R,9R,10R,11S,13S,14R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124907373
(8S,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 54420312
S-[[(6S,9R,16R)-9-fluoro-11-hydroxy-17-methoxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl] propanethioate;formaldehyde
CID 142271922

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 90909396) is 9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is CCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C.
What is the InChIKey of 9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is OQLYMKDQXUAABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FO4/c1-5-18(26)22(28)9-7-15-17-10-13(2)16-11-14(25)6-8-20(16,3)23(17,24)19(27)12-21(15,22)4/h6,8,11,13,15,17,19,27-28H,5,7,9-10,12H2,1-4H3.
What are the key properties of 9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 390.50 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 90909396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).