[(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

C31H33FO7 — CID 88768283

IUPAC[(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
SMILESCC(=O)OCC(=O)[C@@]1(OC(=O)c2ccccc2)[C@H](CF)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C
InChIInChI=1S/C31H33FO7/c1-18(33)37-17-25(35)30(39-27(36)19-7-5-4-6-8-19)21(16-32)14-24-23-10-9-20-13-22(34)11-12-28(20,2)31(23)26(38-31)15-29(24,30)3/h4-8,11-13,21,23-24,26H,9-10,14-17H2,1-3H3/t21-,23-,24-,26-,28-,29-,30-,31+/m0/s1
InChIKeyHSXKWMYKXCCAGY-JFLMPEGXSA-N
MW536.60 g/mol
LogP4.35
Rot. Bonds6

About [(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

[(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 (PubChem CID 88768283) has the molecular formula C31H33FO7 and a molecular weight of 536.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID88768283
Molecular FormulaC31H33FO7
Molecular Weight536.60 g/mol
Exact Mass536.22
IUPAC Name[(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
SMILESCC(=O)OCC(=O)[C@@]1(OC(=O)c2ccccc2)[C@H](CF)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C
InChIInChI=1S/C31H33FO7/c1-18(33)37-17-25(35)30(39-27(36)19-7-5-4-6-8-19)21(16-32)14-24-23-10-9-20-13-22(34)11-12-28(20,2)31(23)26(38-31)15-29(24,30)3/h4-8,11-13,21,23-24,26H,9-10,14-17H2,1-3H3/t21-,23-,24-,26-,28-,29-,30-,31+/m0/s1
InChIKeyHSXKWMYKXCCAGY-JFLMPEGXSA-N
XLogP4.35
TPSA99.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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 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

[2-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-acetyloxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 71300503
[(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-[(1S,2S,13S,14R,15S,17R)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 58752656
[2-[(1S,2S,8S,10S,11S,13R,14R,15S,17S)-14-acetyloxy-8-chloro-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 88762722
[2-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-acetyloxy-8-fluoro-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 87881605
[2-[(1S,2S,10S,11S,13R,14R,15S,17S)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] propanoate
CID 154746983
ethyl [2-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] carbonate
CID 102319841
[(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
[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
(2S,10S,11S,13R,14S,15S)-13,14-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 53486388
(1S,2S,10S,11S,13S,14R,15S,17R)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 131675561

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OCC(=O)[C@@]1(OC(=O)c2ccccc2)[C@H](CF)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is HSXKWMYKXCCAGY-JFLMPEGXSA-N. The full InChI is InChI=1S/C31H33FO7/c1-18(33)37-17-25(35)30(39-27(36)19-7-5-4-6-8-19)21(16-32)14-24-23-10-9-20-13-22(34)11-12-28(20,2)31(23)26(38-31)15-29(24,30)3/h4-8,11-13,21,23-24,26H,9-10,14-17H2,1-3H3/t21-,23-,24-,26-,28-,29-,30-,31+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 536.60 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 88768283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).