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

C28H43FO4 — CID 71013410

About (3E,7E,9S,10S,12Z)-14-(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,12Z)-14-(6-cyclohexyl-3-oxohexan-2-yl)-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one (PubChem CID 71013410) has the molecular formula C28H43FO4 and a molecular weight of 462.65 g/mol. Its IUPAC name is (3E,7E,9S,10S,12Z)-14-(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,12Z)-14-(6-cyclohexyl-3-oxohexan-2-yl)-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
• PubChem CID: 71013410
• Molecular Formula: C28H43FO4
• Molecular Weight: 462.65 g/mol
• Exact Mass: 462.31
• IUPAC Name: (3E,7E,9S,10S,12Z)-14-(6-cyclohexyl-3-oxohexan-2-yl)-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
• SMILES: CO[C@H]1/C=C/CC/C=C/C(=O)OC(C(C)C(=O)CCCC2CCCCC2)/C(C)=C\C(C)[C@@H]1F
• InChI: 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?/m0/s1
• InChIKey: XBLVALRJADHSAE-JXPSAVQFSA-N
• XLogP: 6.70
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.65
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,7E,9S,10S,12Z)-14-(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,12Z)-14-(6-cyclohexyl-3-oxohexan-2-yl)-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one (CID 71013410) is (3E,7E,9S,10S,12Z)-14-(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,12Z)-14-(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,12Z)-14-(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(C)C(=O)CCCC2CCCCC2)/C(C)=C\C(C)[C@@H]1F.

What is the InChIKey of (3E,7E,9S,10S,12Z)-14-(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-JXPSAVQFSA-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?/m0/s1.

What are the key properties of (3E,7E,9S,10S,12Z)-14-(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,12Z)-14-(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,12Z)-14-(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 71013410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).