(3E,7E,9S,10S,11R,12Z)-14-[(2S)-6-cyclohexyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one

C28H43FO4 — CID 58811405

IUPAC(3E,7E,9S,10S,11R,12Z)-14-[(2S)-6-cyclohexyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
SMILESCO[C@H]1/C=C/CC/C=C/C(=O)OC([C@H](C)C(=O)CCCC2CCCCC2)/C(C)=C\[C@@H](C)[C@@H]1F
InChIInChI=1S/C28H43FO4/c1-20-19-21(2)28(22(3)24(30)16-12-15-23-13-8-7-9-14-23)33-26(31)18-11-6-5-10-17-25(32-4)27(20)29/h10-11,17-20,22-23,25,27-28H,5-9,12-16H2,1-4H3/b17-10+,18-11+,21-19-/t20-,22-,25+,27+,28?/m1/s1
InChIKeyXBLVALRJADHSAE-KTBWHNCMSA-N
MW462.65 g/mol
LogP6.70
Rot. Bonds7

About (3E,7E,9S,10S,11R,12Z)-14-[(2S)-6-cyclohexyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one

(3E,7E,9S,10S,11R,12Z)-14-[(2S)-6-cyclohexyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one (PubChem CID 58811405) has the molecular formula C28H43FO4 and a molecular weight of 462.65 g/mol. Its IUPAC name is (3E,7E,9S,10S,11R,12Z)-14-[(2S)-6-cyclohexyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one.

Molecular Properties

Compound Name(3E,7E,9S,10S,11R,12Z)-14-[(2S)-6-cyclohexyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
PubChem CID58811405
Molecular FormulaC28H43FO4
Molecular Weight462.65 g/mol
Exact Mass462.31
IUPAC Name(3E,7E,9S,10S,11R,12Z)-14-[(2S)-6-cyclohexyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
SMILESCO[C@H]1/C=C/CC/C=C/C(=O)OC([C@H](C)C(=O)CCCC2CCCCC2)/C(C)=C\[C@@H](C)[C@@H]1F
InChIInChI=1S/C28H43FO4/c1-20-19-21(2)28(22(3)24(30)16-12-15-23-13-8-7-9-14-23)33-26(31)18-11-6-5-10-17-25(32-4)27(20)29/h10-11,17-20,22-23,25,27-28H,5-9,12-16H2,1-4H3/b17-10+,18-11+,21-19-/t20-,22-,25+,27+,28?/m1/s1
InChIKeyXBLVALRJADHSAE-KTBWHNCMSA-N
XLogP6.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.65
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3E,7E,9S,10S,11R,12Z)-14-[(2S)-6-cyclohexyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,7E,9S,10S,11R,12Z)-14-[(2S)-6-cyclohexyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one?
The IUPAC name of (3E,7E,9S,10S,11R,12Z)-14-[(2S)-6-cyclohexyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one (CID 58811405) is (3E,7E,9S,10S,11R,12Z)-14-[(2S)-6-cyclohexyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one.
What is the SMILES notation for (3E,7E,9S,10S,11R,12Z)-14-[(2S)-6-cyclohexyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one?
The canonical SMILES for (3E,7E,9S,10S,11R,12Z)-14-[(2S)-6-cyclohexyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one is CO[C@H]1/C=C/CC/C=C/C(=O)OC([C@H](C)C(=O)CCCC2CCCCC2)/C(C)=C\[C@@H](C)[C@@H]1F.
What is the InChIKey of (3E,7E,9S,10S,11R,12Z)-14-[(2S)-6-cyclohexyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one?
The InChIKey is XBLVALRJADHSAE-KTBWHNCMSA-N. The full InChI is InChI=1S/C28H43FO4/c1-20-19-21(2)28(22(3)24(30)16-12-15-23-13-8-7-9-14-23)33-26(31)18-11-6-5-10-17-25(32-4)27(20)29/h10-11,17-20,22-23,25,27-28H,5-9,12-16H2,1-4H3/b17-10+,18-11+,21-19-/t20-,22-,25+,27+,28?/m1/s1.
What are the key properties of (3E,7E,9S,10S,11R,12Z)-14-[(2S)-6-cyclohexyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one?
(3E,7E,9S,10S,11R,12Z)-14-[(2S)-6-cyclohexyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one has a molecular weight of 462.65 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E,9S,10S,11R,12Z)-14-[(2S)-6-cyclohexyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one is sourced from PubChem (CID 58811405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).