[(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

C31H33BrO7 — CID 70616018

IUPAC[(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
SMILESCC(=O)OCC(=O)[C@@]1(OC(=O)c2ccccc2)C(C)C[C@H]2[C@@H]3C(Br)CC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIInChI=1S/C31H33BrO7/c1-17-12-22-26-23(32)14-20-13-21(34)10-11-29(20,3)27(26)24(35)15-30(22,4)31(17,25(36)16-38-18(2)33)39-28(37)19-8-6-5-7-9-19/h5-11,13,17,22-23,26-27H,12,14-16H2,1-4H3/t17?,22-,23?,26+,27-,29-,30-,31-/m0/s1
InChIKeyXLVKWLVQIYGBSI-JHPKDMRJSA-N
MW597.50 g/mol
LogP4.82
Rot. Bonds5

About [(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

[(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 (PubChem CID 70616018) has the molecular formula C31H33BrO7 and a molecular weight of 597.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70616018
Molecular FormulaC31H33BrO7
Molecular Weight597.50 g/mol
Exact Mass596.14
IUPAC Name[(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
SMILESCC(=O)OCC(=O)[C@@]1(OC(=O)c2ccccc2)C(C)C[C@H]2[C@@H]3C(Br)CC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIInChI=1S/C31H33BrO7/c1-17-12-22-26-23(32)14-20-13-21(34)10-11-29(20,3)27(26)24(35)15-30(22,4)31(17,25(36)16-38-18(2)33)39-28(37)19-8-6-5-7-9-19/h5-11,13,17,22-23,26-27H,12,14-16H2,1-4H3/t17?,22-,23?,26+,27-,29-,30-,31-/m0/s1
InChIKeyXLVKWLVQIYGBSI-JHPKDMRJSA-N
XLogP4.82
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.50
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(8S,9S,10R,13S,14S,17R)-7-bromo-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70626588
[(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
[(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
[(7R,8R,9R,10S,11S,13S,14S,16R,17S)-7,9-dibromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 22805970
[(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
[2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate
CID 70615647
[2-[(8S,9S,10R,13S,14S,17R)-6,7-dibromo-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22815960
[2-oxo-2-[(8S,9S,10R,13S,14S,17R)-7,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 70615986
[(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-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate
CID 67924439
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 5282492

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OCC(=O)[C@@]1(OC(=O)c2ccccc2)C(C)C[C@H]2[C@@H]3C(Br)CC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is XLVKWLVQIYGBSI-JHPKDMRJSA-N. The full InChI is InChI=1S/C31H33BrO7/c1-17-12-22-26-23(32)14-20-13-21(34)10-11-29(20,3)27(26)24(35)15-30(22,4)31(17,25(36)16-38-18(2)33)39-28(37)19-8-6-5-7-9-19/h5-11,13,17,22-23,26-27H,12,14-16H2,1-4H3/t17?,22-,23?,26+,27-,29-,30-,31-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 597.50 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70616018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).