[(10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-fluoro-10,13-dimethyl-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate

C30H31FO6 — CID 70565040

IUPAC[(10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-fluoro-10,13-dimethyl-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate
SMILESCC(=O)OCC(=O)[C@@]1(OC(=O)c2ccccc2)CC[C@H]2C3=C([C@@H](F)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1CC3
InChIInChI=1S/C30H31FO6/c1-18(32)36-17-25(34)30(37-27(35)19-7-5-4-6-8-19)14-12-23-22-10-9-20-15-21(33)11-13-28(20,2)26(22)24(31)16-29(23,30)3/h4-8,11,13,15,23-24H,9-10,12,14,16-17H2,1-3H3/t23-,24-,28-,29-,30-/m0/s1
InChIKeyZIHMBKFPWYSMRX-IHIHHSMVSA-N
MW506.57 g/mol
LogP5.03
Rot. Bonds5

About [(10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-fluoro-10,13-dimethyl-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate

[(10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-fluoro-10,13-dimethyl-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate (PubChem CID 70565040) has the molecular formula C30H31FO6 and a molecular weight of 506.57 g/mol. Its IUPAC name is [(10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-fluoro-10,13-dimethyl-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate.

Molecular Properties

Compound Name[(10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-fluoro-10,13-dimethyl-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate
PubChem CID70565040
Molecular FormulaC30H31FO6
Molecular Weight506.57 g/mol
Exact Mass506.21
IUPAC Name[(10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-fluoro-10,13-dimethyl-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate
SMILESCC(=O)OCC(=O)[C@@]1(OC(=O)c2ccccc2)CC[C@H]2C3=C([C@@H](F)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1CC3
InChIInChI=1S/C30H31FO6/c1-18(32)36-17-25(34)30(37-27(35)19-7-5-4-6-8-19)14-12-23-22-10-9-20-15-21(33)11-13-28(20,2)26(22)24(31)16-29(23,30)3/h4-8,11,13,15,23-24H,9-10,12,14,16-17H2,1-3H3/t23-,24-,28-,29-,30-/m0/s1
InChIKeyZIHMBKFPWYSMRX-IHIHHSMVSA-N
XLogP5.03
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-fluoro-10,13-dimethyl-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(10S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70565211
[(10S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88763473
[(10S,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] cyclohexanecarboxylate
CID 88763443
[(8S,9R,10S,13S,14S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 70615574
[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-acetyloxyacetyl)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 70615573
[(10S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 88764152
[(6S,8S,9S,10R,13S,14S,16S,17R)-17-(2-acetyloxyacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 22821917
[(1S,2S,10S,11S,13R,14R,15S,17S)-14-(2-acetyloxyacetyl)-13-(fluoromethyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] benzoate
CID 88768283
[2-[(8R,9S,10R,11S,13S,14S,17R)-17-acetyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 126968833
[(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 70616105
[(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-7-bromo-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 70616018
[2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22813958

Frequently Asked Questions

What is the IUPAC name of [(10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-fluoro-10,13-dimethyl-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate?
The IUPAC name of [(10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-fluoro-10,13-dimethyl-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate (CID 70565040) is [(10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-fluoro-10,13-dimethyl-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate.
What is the SMILES notation for [(10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-fluoro-10,13-dimethyl-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate?
The canonical SMILES for [(10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-fluoro-10,13-dimethyl-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate is CC(=O)OCC(=O)[C@@]1(OC(=O)c2ccccc2)CC[C@H]2C3=C([C@@H](F)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1CC3.
What is the InChIKey of [(10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-fluoro-10,13-dimethyl-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate?
The InChIKey is ZIHMBKFPWYSMRX-IHIHHSMVSA-N. The full InChI is InChI=1S/C30H31FO6/c1-18(32)36-17-25(34)30(37-27(35)19-7-5-4-6-8-19)14-12-23-22-10-9-20-15-21(33)11-13-28(20,2)26(22)24(31)16-29(23,30)3/h4-8,11,13,15,23-24H,9-10,12,14,16-17H2,1-3H3/t23-,24-,28-,29-,30-/m0/s1.
What are the key properties of [(10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-fluoro-10,13-dimethyl-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate?
[(10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-fluoro-10,13-dimethyl-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate has a molecular weight of 506.57 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-fluoro-10,13-dimethyl-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate is sourced from PubChem (CID 70565040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).