[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

C26H33FO7 — CID 22814871

IUPAC[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
SMILESCC(=O)OCC(=O)[C@@]12OC(C)(C)OC1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]34O[C@H]4C[C@@]12C
InChIInChI=1S/C26H33FO7/c1-13(28)31-12-19(30)26-20(32-22(2,3)34-26)10-15-16-9-18(27)17-8-14(29)6-7-23(17,4)25(16)21(33-25)11-24(15,26)5/h8,15-16,18,20-21H,6-7,9-12H2,1-5H3/t15-,16-,18-,20?,21-,23-,24-,25+,26+/m0/s1
InChIKeyJWSVAPDIQLFZRE-DCMAYICISA-N
MW476.54 g/mol
LogP3.23
Rot. Bonds3

About [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

[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 (PubChem CID 22814871) has the molecular formula C26H33FO7 and a molecular weight of 476.54 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID22814871
Molecular FormulaC26H33FO7
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Name[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
SMILESCC(=O)OCC(=O)[C@@]12OC(C)(C)OC1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]34O[C@H]4C[C@@]12C
InChIInChI=1S/C26H33FO7/c1-13(28)31-12-19(30)26-20(32-22(2,3)34-26)10-15-16-9-18(27)17-8-14(29)6-7-23(17,4)25(16)21(33-25)11-24(15,26)5/h8,15-16,18,20-21H,6-7,9-12H2,1-5H3/t15-,16-,18-,20?,21-,23-,24-,25+,26+/m0/s1
InChIKeyJWSVAPDIQLFZRE-DCMAYICISA-N
XLogP3.23
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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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-[(4R,8S,9S,11S,13R,19S)-19-fluoro-11-hydroxy-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 23267081
[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
[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
[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-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] 4-methylbenzenesulfonate
CID 22792173
[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 22808998
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2,2-dichloroacetyl)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 22800730
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-8-(2-chloro-2-fluoroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 22800789
(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,4R,8S,9R,11S,12R,13R)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 124916985
[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 59986103
[2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 99565271

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCC(=O)[C@@]12OC(C)(C)OC1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]34O[C@H]4C[C@@]12C.
What is the InChIKey of [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?
The InChIKey is JWSVAPDIQLFZRE-DCMAYICISA-N. The full InChI is InChI=1S/C26H33FO7/c1-13(28)31-12-19(30)26-20(32-22(2,3)34-26)10-15-16-9-18(27)17-8-14(29)6-7-23(17,4)25(16)21(33-25)11-24(15,26)5/h8,15-16,18,20-21H,6-7,9-12H2,1-5H3/t15-,16-,18-,20?,21-,23-,24-,25+,26+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 476.54 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 22814871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).