[2-[(1R,2S,10S,11S,14R,15S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate

C25H31FO7 — CID 88761431

IUPAC[2-[(1R,2S,10S,11S,14R,15S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC(F)C4=CC(=O)CC[C@]4(C)[C@]34OC4C[C@@]21C
InChIInChI=1S/C25H31FO7/c1-13(27)31-12-20(30)24(32-14(2)28)8-6-16-17-10-19(26)18-9-15(29)5-7-22(18,3)25(17)21(33-25)11-23(16,24)4/h9,16-17,19,21H,5-8,10-12H2,1-4H3/t16-,17-,19?,21?,22-,23-,24-,25-/m0/s1
InChIKeyURORGFSIRRRTJT-XMHIKABPSA-N
MW462.51 g/mol
LogP3.03
Rot. Bonds4

About [2-[(1R,2S,10S,11S,14R,15S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate

[2-[(1R,2S,10S,11S,14R,15S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate (PubChem CID 88761431) has the molecular formula C25H31FO7 and a molecular weight of 462.51 g/mol. Its IUPAC name is [2-[(1R,2S,10S,11S,14R,15S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(1R,2S,10S,11S,14R,15S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate
PubChem CID88761431
Molecular FormulaC25H31FO7
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name[2-[(1R,2S,10S,11S,14R,15S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC(F)C4=CC(=O)CC[C@]4(C)[C@]34OC4C[C@@]21C
InChIInChI=1S/C25H31FO7/c1-13(27)31-12-20(30)24(32-14(2)28)8-6-16-17-10-19(26)18-9-15(29)5-7-22(18,3)25(17)21(33-25)11-23(16,24)4/h9,16-17,19,21H,5-8,10-12H2,1-4H3/t16-,17-,19?,21?,22-,23-,24-,25-/m0/s1
InChIKeyURORGFSIRRRTJT-XMHIKABPSA-N
XLogP3.03
TPSA99.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(1R,2S,10S,11S,14R,15S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2S,10S,11S,14R,15S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(1R,2S,10S,11S,14R,15S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate (CID 88761431) is [2-[(1R,2S,10S,11S,14R,15S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(1R,2S,10S,11S,14R,15S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(1R,2S,10S,11S,14R,15S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC(F)C4=CC(=O)CC[C@]4(C)[C@]34OC4C[C@@]21C.
What is the InChIKey of [2-[(1R,2S,10S,11S,14R,15S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate?
The InChIKey is URORGFSIRRRTJT-XMHIKABPSA-N. The full InChI is InChI=1S/C25H31FO7/c1-13(27)31-12-20(30)24(32-14(2)28)8-6-16-17-10-19(26)18-9-15(29)5-7-22(18,3)25(17)21(33-25)11-23(16,24)4/h9,16-17,19,21H,5-8,10-12H2,1-4H3/t16-,17-,19?,21?,22-,23-,24-,25-/m0/s1.
What are the key properties of [2-[(1R,2S,10S,11S,14R,15S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate?
[2-[(1R,2S,10S,11S,14R,15S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate has a molecular weight of 462.51 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2S,10S,11S,14R,15S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 88761431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).