[(8S,9S,10S,13S,14S,16R,17R)-17-acetyloxy-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate

C22H27FO5 — CID 15125814

IUPAC[(8S,9S,10S,13S,14S,16R,17R)-17-acetyloxy-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(F)[C@H]3CC[C@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C22H27FO5/c1-12(24)27-19-11-18-16-5-4-14-10-15(26)6-9-22(14,23)17(16)7-8-21(18,3)20(19)28-13(2)25/h6,9-10,16-20H,4-5,7-8,11H2,1-3H3/t16-,17+,18+,19-,20+,21+,22-/m1/s1
InChIKeyLLLHUBXXXZKPEH-ZOSSLFJCSA-N
MW390.45 g/mol
LogP3.47
Rot. Bonds2

About [(8S,9S,10S,13S,14S,16R,17R)-17-acetyloxy-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate

[(8S,9S,10S,13S,14S,16R,17R)-17-acetyloxy-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 15125814) has the molecular formula C22H27FO5 and a molecular weight of 390.45 g/mol. Its IUPAC name is [(8S,9S,10S,13S,14S,16R,17R)-17-acetyloxy-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,10S,13S,14S,16R,17R)-17-acetyloxy-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
PubChem CID15125814
Molecular FormulaC22H27FO5
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name[(8S,9S,10S,13S,14S,16R,17R)-17-acetyloxy-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(F)[C@H]3CC[C@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C22H27FO5/c1-12(24)27-19-11-18-16-5-4-14-10-15(26)6-9-22(14,23)17(16)7-8-21(18,3)20(19)28-13(2)25/h6,9-10,16-20H,4-5,7-8,11H2,1-3H3/t16-,17+,18+,19-,20+,21+,22-/m1/s1
InChIKeyLLLHUBXXXZKPEH-ZOSSLFJCSA-N
XLogP3.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(8S,9S,10S,13S,14S,16R,17R)-17-acetyloxy-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate with MolForge

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Related Compounds

[(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15125810
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57376087
(8R,9S,10R,13S,14S,16R,17R)-16,17-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 122228219
(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 87549341
(16R)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 89166122
10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 77166755
[(8S,9R,13S,14R,16R,17R)-3,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 11869632
[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 90793498
(8R,10R,13S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 46780880
(8S,9S,10R,13R,14S)-10,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154118159
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 121225309
(8S,9S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-16-(hydroxymethyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70124053

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,13S,14S,16R,17R)-17-acetyloxy-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(8S,9S,10S,13S,14S,16R,17R)-17-acetyloxy-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate (CID 15125814) is [(8S,9S,10S,13S,14S,16R,17R)-17-acetyloxy-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(8S,9S,10S,13S,14S,16R,17R)-17-acetyloxy-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(8S,9S,10S,13S,14S,16R,17R)-17-acetyloxy-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate is CC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(F)[C@H]3CC[C@]2(C)[C@H]1OC(C)=O.
What is the InChIKey of [(8S,9S,10S,13S,14S,16R,17R)-17-acetyloxy-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is LLLHUBXXXZKPEH-ZOSSLFJCSA-N. The full InChI is InChI=1S/C22H27FO5/c1-12(24)27-19-11-18-16-5-4-14-10-15(26)6-9-22(14,23)17(16)7-8-21(18,3)20(19)28-13(2)25/h6,9-10,16-20H,4-5,7-8,11H2,1-3H3/t16-,17+,18+,19-,20+,21+,22-/m1/s1.
What are the key properties of [(8S,9S,10S,13S,14S,16R,17R)-17-acetyloxy-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate?
[(8S,9S,10S,13S,14S,16R,17R)-17-acetyloxy-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 390.45 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10S,13S,14S,16R,17R)-17-acetyloxy-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 15125814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).