[(8R,9S,13S,14S,16S)-3-acetyloxy-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate

C22H25FO5 — CID 11811159

IUPAC[(8R,9S,13S,14S,16S)-3-acetyloxy-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1F)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C22H25FO5/c1-11(24)27-18-7-6-13-14-8-9-22(3)17(10-19(21(22)26)28-12(2)25)15(14)4-5-16(13)20(18)23/h6-7,14-15,17,19H,4-5,8-10H2,1-3H3/t14-,15-,17+,19+,22+/m1/s1
InChIKeyNHBMHKKBJHQJNP-VSGNJYCOSA-N
MW388.44 g/mol
LogP3.72
Rot. Bonds2

About [(8R,9S,13S,14S,16S)-3-acetyloxy-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate

[(8R,9S,13S,14S,16S)-3-acetyloxy-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 11811159) has the molecular formula C22H25FO5 and a molecular weight of 388.44 g/mol. Its IUPAC name is [(8R,9S,13S,14S,16S)-3-acetyloxy-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,16S)-3-acetyloxy-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
PubChem CID11811159
Molecular FormulaC22H25FO5
Molecular Weight388.44 g/mol
Exact Mass388.17
IUPAC Name[(8R,9S,13S,14S,16S)-3-acetyloxy-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1F)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C22H25FO5/c1-11(24)27-18-7-6-13-14-8-9-22(3)17(10-19(21(22)26)28-12(2)25)15(14)4-5-16(13)20(18)23/h6-7,14-15,17,19H,4-5,8-10H2,1-3H3/t14-,15-,17+,19+,22+/m1/s1
InChIKeyNHBMHKKBJHQJNP-VSGNJYCOSA-N
XLogP3.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14S,16S)-3-acetyloxy-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate with MolForge

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Related Compounds

[(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 22296491
[(8R,9S,13S,14S)-13-methyl-17-oxo-3-(2,2,2-trifluoroacetyl)oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate
CID 22296069
[(8R,9S,13S,14S,16S)-1-acetyloxy-3-butoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 54404328
[(8S,9S,11S,13S,14S,16S,17R)-3-acetyloxy-4-fluoro-17-hydroxy-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 11091083
[(8R,9S,13S,14S)-13-methyl-17-oxo-4-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169433067
[(8R,9S,13S,14S,16S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 101281747
(8R,9S,13S,14S,16R)-16-bromo-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 154301910
[(8S,9R,13S,14S)-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
CID 6954976
[(13S,15R)-4-fluoro-13-methyl-15-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 129073704
[(8R,9S,13S,14S,16R)-16-chloro-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
CID 70614380
4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 3083264
(13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile
CID 71032181

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,16S)-3-acetyloxy-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(8R,9S,13S,14S,16S)-3-acetyloxy-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate (CID 11811159) is [(8R,9S,13S,14S,16S)-3-acetyloxy-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(8R,9S,13S,14S,16S)-3-acetyloxy-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(8R,9S,13S,14S,16S)-3-acetyloxy-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate is CC(=O)Oc1ccc2c(c1F)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](OC(C)=O)C[C@@H]12.
What is the InChIKey of [(8R,9S,13S,14S,16S)-3-acetyloxy-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is NHBMHKKBJHQJNP-VSGNJYCOSA-N. The full InChI is InChI=1S/C22H25FO5/c1-11(24)27-18-7-6-13-14-8-9-22(3)17(10-19(21(22)26)28-12(2)25)15(14)4-5-16(13)20(18)23/h6-7,14-15,17,19H,4-5,8-10H2,1-3H3/t14-,15-,17+,19+,22+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,16S)-3-acetyloxy-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate?
[(8R,9S,13S,14S,16S)-3-acetyloxy-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 388.44 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,16S)-3-acetyloxy-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 11811159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).