[(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

C31H34O7 — CID 70616105

IUPAC[(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
SMILESCC(=O)OCC(=O)[C@@]1(OC(=O)c2ccccc2)C(C)C[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C31H34O7/c1-18-14-24-23-11-10-21-15-22(33)12-13-29(21,3)27(23)25(34)16-30(24,4)31(18,26(35)17-37-19(2)32)38-28(36)20-8-6-5-7-9-20/h5-13,15,18,23-25,27,34H,14,16-17H2,1-4H3/t18?,23-,24-,25?,27+,29-,30-,31-/m0/s1
InChIKeyQNRTVEIIUIBNNU-CTXZPJBCSA-N
MW518.61 g/mol
LogP4.02
Rot. Bonds5

About [(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

[(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 (PubChem CID 70616105) has the molecular formula C31H34O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70616105
Molecular FormulaC31H34O7
Molecular Weight518.61 g/mol
Exact Mass518.23
IUPAC Name[(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
SMILESCC(=O)OCC(=O)[C@@]1(OC(=O)c2ccccc2)C(C)C[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C31H34O7/c1-18-14-24-23-11-10-21-15-22(33)12-13-29(21,3)27(23)25(34)16-30(24,4)31(18,26(35)17-37-19(2)32)38-28(36)20-8-6-5-7-9-20/h5-13,15,18,23-25,27,34H,14,16-17H2,1-4H3/t18?,23-,24-,25?,27+,29-,30-,31-/m0/s1
InChIKeyQNRTVEIIUIBNNU-CTXZPJBCSA-N
XLogP4.02
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[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
[(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
[(8S,9S,10R,11S,13S,14S,16R,17S)-17-acetyl-11-hydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22805945
[(8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-bromoacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22805951
[(8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22805955
[(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
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 22802007
[(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70349437
[(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,11S,13S,14S,16S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70503996

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OCC(=O)[C@@]1(OC(=O)c2ccccc2)C(C)C[C@H]2[C@@H]3C=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)-11-hydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate?
The InChIKey is QNRTVEIIUIBNNU-CTXZPJBCSA-N. The full InChI is InChI=1S/C31H34O7/c1-18-14-24-23-11-10-21-15-22(33)12-13-29(21,3)27(23)25(34)16-30(24,4)31(18,26(35)17-37-19(2)32)38-28(36)20-8-6-5-7-9-20/h5-13,15,18,23-25,27,34H,14,16-17H2,1-4H3/t18?,23-,24-,25?,27+,29-,30-,31-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 518.61 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 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)-11-hydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate is sourced from PubChem (CID 70616105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).