[(8S,9S,10R,13S,14S,17R)-17-acetyl-11-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C23H31FO4 — CID 70626161

IUPAC[(8S,9S,10R,13S,14S,17R)-17-acetyl-11-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(F)C[C@@]21C
InChIInChI=1S/C23H31FO4/c1-13(25)23(28-14(2)26)10-8-18-17-6-5-15-11-16(27)7-9-21(15,3)20(17)19(24)12-22(18,23)4/h11,17-20H,5-10,12H2,1-4H3/t17-,18-,19?,20+,21-,22-,23-/m0/s1
InChIKeyOLCMVXQLZBPVKS-WZTJLWJCSA-N
MW390.50 g/mol
LogP4.36
Rot. Bonds2

About [(8S,9S,10R,13S,14S,17R)-17-acetyl-11-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

[(8S,9S,10R,13S,14S,17R)-17-acetyl-11-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 70626161) has the molecular formula C23H31FO4 and a molecular weight of 390.50 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17R)-17-acetyl-11-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S,17R)-17-acetyl-11-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID70626161
Molecular FormulaC23H31FO4
Molecular Weight390.50 g/mol
Exact Mass390.22
IUPAC Name[(8S,9S,10R,13S,14S,17R)-17-acetyl-11-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(F)C[C@@]21C
InChIInChI=1S/C23H31FO4/c1-13(25)23(28-14(2)26)10-8-18-17-6-5-15-11-16(27)7-9-21(15,3)20(17)19(24)12-22(18,23)4/h11,17-20H,5-10,12H2,1-4H3/t17-,18-,19?,20+,21-,22-,23-/m0/s1
InChIKeyOLCMVXQLZBPVKS-WZTJLWJCSA-N
XLogP4.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(8S,9S,10R,13S,14S,17R)-17-acetyl-11-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875277
[(8S,9R,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7001304
[(8S,9S,10R,11S,13S,14R,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7566354
[(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methoxyacetate
CID 14585162
(8S,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 68846822
[(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate
CID 14585156
[(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-ethylsulfanylpropanoate
CID 14585166
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-aminoacetate
CID 70601421
(8R,9R,10R,11R,13R,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124918404
(10R,13S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 42620534
[(6R,8R,9R,10R,13S,14R,17R)-17-acetyl-6-hydroxy-6,10,13-trimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124514831
[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7784340

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-acetyl-11-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-acetyl-11-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 70626161) is [(8S,9S,10R,13S,14S,17R)-17-acetyl-11-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8S,9S,10R,13S,14S,17R)-17-acetyl-11-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8S,9S,10R,13S,14S,17R)-17-acetyl-11-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(F)C[C@@]21C.
What is the InChIKey of [(8S,9S,10R,13S,14S,17R)-17-acetyl-11-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is OLCMVXQLZBPVKS-WZTJLWJCSA-N. The full InChI is InChI=1S/C23H31FO4/c1-13(25)23(28-14(2)26)10-8-18-17-6-5-15-11-16(27)7-9-21(15,3)20(17)19(24)12-22(18,23)4/h11,17-20H,5-10,12H2,1-4H3/t17-,18-,19?,20+,21-,22-,23-/m0/s1.
What are the key properties of [(8S,9S,10R,13S,14S,17R)-17-acetyl-11-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
[(8S,9S,10R,13S,14S,17R)-17-acetyl-11-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 390.50 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,17R)-17-acetyl-11-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 70626161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).