[(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate

C25H31FO5 — CID 88761938

IUPAC[(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate
SMILESCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C
InChIInChI=1S/C25H31FO5/c1-5-6-21(29)31-24(14(2)27)10-8-16-17-12-19(26)18-11-15(28)7-9-22(18,3)25(17)20(30-25)13-23(16,24)4/h7,9,11,16-17,19-20H,5-6,8,10,12-13H2,1-4H3/t16-,17-,19-,20-,22-,23-,24-,25+/m0/s1
InChIKeyZFDGRWXFEWRERB-JEKAUPOHSA-N
MW430.52 g/mol
LogP4.04
Rot. Bonds4

About [(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate

[(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate (PubChem CID 88761938) has the molecular formula C25H31FO5 and a molecular weight of 430.52 g/mol. Its IUPAC name is [(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate.

Molecular Properties

Compound Name[(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate
PubChem CID88761938
Molecular FormulaC25H31FO5
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC Name[(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate
SMILESCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C
InChIInChI=1S/C25H31FO5/c1-5-6-21(29)31-24(14(2)27)10-8-16-17-12-19(26)18-11-15(28)7-9-22(18,3)25(17)20(30-25)13-23(16,24)4/h7,9,11,16-17,19-20H,5-6,8,10,12-13H2,1-4H3/t16-,17-,19-,20-,22-,23-,24-,25+/m0/s1
InChIKeyZFDGRWXFEWRERB-JEKAUPOHSA-N
XLogP4.04
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate with MolForge

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Related Compounds

[(1S,2S,8S,10S,11S,14R,15S,17S)-14-(2-chloroacetyl)-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate
CID 57261706
[2-[(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] propanoate
CID 57187274
(1S,2S,14R,15S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 171035317
[(6S,8S,9R,10S,13S,14S)-17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 53302059
(1S,8S,13R,14R,17S)-8-fluoro-2,13,15-trimethyl-5-oxo-14-propanoyloxy-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carbothioic S-acid
CID 58653053
(2S,8R,10S,11S,13R,14R,15S)-14-bromo-8-fluoro-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 6454166
[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
[(6S,8S,9R,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-6,9-difluoro-10,13-dimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 134311485
(1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carboxylic acid
CID 169440519
[2-[(1S,2S,10S,11S,13R,14R,15S,17S)-8-fluoro-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 87881610
[2-[(1S,2S,8S,13R,14R,15S,17R)-8-fluoro-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 58752655
14-acetyl-14-hydroxy-2,8,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 20526891

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate?
The IUPAC name of [(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate (CID 88761938) is [(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate.
What is the SMILES notation for [(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate?
The canonical SMILES for [(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate is CCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C.
What is the InChIKey of [(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate?
The InChIKey is ZFDGRWXFEWRERB-JEKAUPOHSA-N. The full InChI is InChI=1S/C25H31FO5/c1-5-6-21(29)31-24(14(2)27)10-8-16-17-12-19(26)18-11-15(28)7-9-22(18,3)25(17)20(30-25)13-23(16,24)4/h7,9,11,16-17,19-20H,5-6,8,10,12-13H2,1-4H3/t16-,17-,19-,20-,22-,23-,24-,25+/m0/s1.
What are the key properties of [(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate?
[(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate has a molecular weight of 430.52 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate is sourced from PubChem (CID 88761938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).