[2-[(1S,2S,8S,10S,11S,13R,14S,15S,17S)-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] pentanoate

C27H35FO5 — CID 88761188

IUPAC[2-[(1S,2S,8S,10S,11S,13R,14S,15S,17S)-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] pentanoate
SMILESCCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[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/C27H35FO5/c1-5-6-7-23(31)32-14-21(30)24-15(2)10-17-18-12-20(28)19-11-16(29)8-9-26(19,4)27(18)22(33-27)13-25(17,24)3/h8-9,11,15,17-18,20,22,24H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27-/m1/s1
InChIKeyIMGVAKDMYGZDPE-STIKPJPCSA-N
MW458.57 g/mol
LogP4.54
Rot. Bonds6

About [2-[(1S,2S,8S,10S,11S,13R,14S,15S,17S)-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] pentanoate

[2-[(1S,2S,8S,10S,11S,13R,14S,15S,17S)-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] pentanoate (PubChem CID 88761188) has the molecular formula C27H35FO5 and a molecular weight of 458.57 g/mol. Its IUPAC name is [2-[(1S,2S,8S,10S,11S,13R,14S,15S,17S)-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] pentanoate.

Molecular Properties

Compound Name[2-[(1S,2S,8S,10S,11S,13R,14S,15S,17S)-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] pentanoate
PubChem CID88761188
Molecular FormulaC27H35FO5
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name[2-[(1S,2S,8S,10S,11S,13R,14S,15S,17S)-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] pentanoate
SMILESCCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[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/C27H35FO5/c1-5-6-7-23(31)32-14-21(30)24-15(2)10-17-18-12-20(28)19-11-16(29)8-9-26(19,4)27(18)22(33-27)13-25(17,24)3/h8-9,11,15,17-18,20,22,24H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27-/m1/s1
InChIKeyIMGVAKDMYGZDPE-STIKPJPCSA-N
XLogP4.54
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(1S,2S,8S,10S,11S,13R,14S,15S,17S)-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] pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,8S,10S,11S,13R,14S,15S,17S)-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] pentanoate?
The IUPAC name of [2-[(1S,2S,8S,10S,11S,13R,14S,15S,17S)-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] pentanoate (CID 88761188) is [2-[(1S,2S,8S,10S,11S,13R,14S,15S,17S)-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] pentanoate.
What is the SMILES notation for [2-[(1S,2S,8S,10S,11S,13R,14S,15S,17S)-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] pentanoate?
The canonical SMILES for [2-[(1S,2S,8S,10S,11S,13R,14S,15S,17S)-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] pentanoate is CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[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 [2-[(1S,2S,8S,10S,11S,13R,14S,15S,17S)-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] pentanoate?
The InChIKey is IMGVAKDMYGZDPE-STIKPJPCSA-N. The full InChI is InChI=1S/C27H35FO5/c1-5-6-7-23(31)32-14-21(30)24-15(2)10-17-18-12-20(28)19-11-16(29)8-9-26(19,4)27(18)22(33-27)13-25(17,24)3/h8-9,11,15,17-18,20,22,24H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27-/m1/s1.
What are the key properties of [2-[(1S,2S,8S,10S,11S,13R,14S,15S,17S)-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] pentanoate?
[2-[(1S,2S,8S,10S,11S,13R,14S,15S,17S)-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] pentanoate has a molecular weight of 458.57 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2S,8S,10S,11S,13R,14S,15S,17S)-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] pentanoate is sourced from PubChem (CID 88761188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).