[3-[(2S,8S,14S,15S,17R)-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-oxopropyl] acetate

C26H33FO7 — CID 46892694

IUPAC[3-[(2S,8S,14S,15S,17R)-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-oxopropyl] acetate
SMILESCC(=O)OCC(=O)C[C@@]1(OC(C)=O)CCC2C3C[C@H](F)C4=CC(=O)CC[C@]4(C)C34O[C@@H]4C[C@@]21C
InChIInChI=1S/C26H33FO7/c1-14(28)32-13-17(31)11-25(33-15(2)29)8-6-18-19-10-21(27)20-9-16(30)5-7-23(20,3)26(19)22(34-26)12-24(18,25)4/h9,18-19,21-22H,5-8,10-13H2,1-4H3/t18?,19?,21-,22+,23-,24-,25-,26?/m0/s1
InChIKeyYQEAZHQSGMSDML-NDOFUZCWSA-N
MW476.54 g/mol
LogP3.42
Rot. Bonds5

About [3-[(2S,8S,14S,15S,17R)-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-oxopropyl] acetate

[3-[(2S,8S,14S,15S,17R)-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-oxopropyl] acetate (PubChem CID 46892694) has the molecular formula C26H33FO7 and a molecular weight of 476.54 g/mol. Its IUPAC name is [3-[(2S,8S,14S,15S,17R)-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-oxopropyl] acetate.

Molecular Properties

Compound Name[3-[(2S,8S,14S,15S,17R)-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-oxopropyl] acetate
PubChem CID46892694
Molecular FormulaC26H33FO7
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Name[3-[(2S,8S,14S,15S,17R)-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-oxopropyl] acetate
SMILESCC(=O)OCC(=O)C[C@@]1(OC(C)=O)CCC2C3C[C@H](F)C4=CC(=O)CC[C@]4(C)C34O[C@@H]4C[C@@]21C
InChIInChI=1S/C26H33FO7/c1-14(28)32-13-17(31)11-25(33-15(2)29)8-6-18-19-10-21(27)20-9-16(30)5-7-23(20,3)26(19)22(34-26)12-24(18,25)4/h9,18-19,21-22H,5-8,10-13H2,1-4H3/t18?,19?,21-,22+,23-,24-,25-,26?/m0/s1
InChIKeyYQEAZHQSGMSDML-NDOFUZCWSA-N
XLogP3.42
TPSA99.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[(2S,8S,14S,15S,17R)-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-oxopropyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[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
[2-[(1S,3S,5S,6S,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]henicos-16-en-6-yl]-2-oxoethyl] acetate
CID 22814871
[2-[(8S,10S,13S,14S,17R)-17-acetyloxy-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90473350
[2-[(6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyloxy-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 131880873
[2-[(14R)-14-hydroxy-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 117066083
[(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 156597039
[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
[2-(19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl)-2-oxoethyl] acetate
CID 18136
[2-acetyloxy-2-[(1R,2R,10R,14S,15R,17R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]ethyl] acetate
CID 11969448
[2-[(1R,2S,10S,11S,14R,15S)-5,14-diacetyloxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-dien-14-yl]-2-oxoethyl] acetate
CID 57013025
[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
methyl 3-[(1R,2S,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl]propanoate;sulfane
CID 169431014

Frequently Asked Questions

What is the IUPAC name of [3-[(2S,8S,14S,15S,17R)-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-oxopropyl] acetate?
The IUPAC name of [3-[(2S,8S,14S,15S,17R)-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-oxopropyl] acetate (CID 46892694) is [3-[(2S,8S,14S,15S,17R)-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-oxopropyl] acetate.
What is the SMILES notation for [3-[(2S,8S,14S,15S,17R)-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-oxopropyl] acetate?
The canonical SMILES for [3-[(2S,8S,14S,15S,17R)-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-oxopropyl] acetate is CC(=O)OCC(=O)C[C@@]1(OC(C)=O)CCC2C3C[C@H](F)C4=CC(=O)CC[C@]4(C)C34O[C@@H]4C[C@@]21C.
What is the InChIKey of [3-[(2S,8S,14S,15S,17R)-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-oxopropyl] acetate?
The InChIKey is YQEAZHQSGMSDML-NDOFUZCWSA-N. The full InChI is InChI=1S/C26H33FO7/c1-14(28)32-13-17(31)11-25(33-15(2)29)8-6-18-19-10-21(27)20-9-16(30)5-7-23(20,3)26(19)22(34-26)12-24(18,25)4/h9,18-19,21-22H,5-8,10-13H2,1-4H3/t18?,19?,21-,22+,23-,24-,25-,26?/m0/s1.
What are the key properties of [3-[(2S,8S,14S,15S,17R)-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-oxopropyl] acetate?
[3-[(2S,8S,14S,15S,17R)-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-oxopropyl] acetate has a molecular weight of 476.54 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S,8S,14S,15S,17R)-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-oxopropyl] acetate is sourced from PubChem (CID 46892694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).