(9S,10S,11R)-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 91394445

IUPAC(9S,10S,11R)-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]1C=CCCC=CC(=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/t20-,22-,25+,27+,28?/m1/s1
InChIKeyXBLVALRJADHSAE-UDXPEBCPSA-N
MW462.65 g/mol
LogP6.70
Rot. Bonds7

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

(9S,10S,11R)-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 91394445) has the molecular formula C28H43FO4 and a molecular weight of 462.65 g/mol. Its IUPAC name is (9S,10S,11R)-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(9S,10S,11R)-14-[(2S)-6-cyclohexyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
PubChem CID91394445
Molecular FormulaC28H43FO4
Molecular Weight462.65 g/mol
Exact Mass462.31
IUPAC Name(9S,10S,11R)-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]1C=CCCC=CC(=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/t20-,22-,25+,27+,28?/m1/s1
InChIKeyXBLVALRJADHSAE-UDXPEBCPSA-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 (9S,10S,11R)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

MKN-003a
CID 11075054
6-((1S,5R)-5-heptyl-4-oxocyclopent-2-enyloxy)hexanoic acid
CID 16046722
Eunicea sesquiterpenoid 7
CID 11703004
Gersemolide
CID 12000066
Anguinomycin C
CID 9854576
6-((1R,5R)-5-heptyl-4-oxocyclopent-2-enyloxy)hexanoic acid
CID 16046721
methyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134146462
(2S)-2-(6-methyl-7-oxooctyl)-2H-furan-5-one
CID 10799173
[(2S,3S,4R)-2-methyl-4-[(Z)-14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-5-oxooxolan-3-yl] acetate
CID 11744395
NCGC00380913-01_C20H28O5_2(3H)-Furanone, 5-[4-[1-(acetyloxy)-4-oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl]butyl]dihydro-
CID 51136449
[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl (Z)-octadec-9-enoate
CID 44376078
(3,3-Dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate
CID 134135331

Frequently Asked Questions

What is the IUPAC name of (9S,10S,11R)-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 (9S,10S,11R)-14-[(2S)-6-cyclohexyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one (CID 91394445) is (9S,10S,11R)-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 (9S,10S,11R)-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 (9S,10S,11R)-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]1C=CCCC=CC(=O)OC([C@H](C)C(=O)CCCC2CCCCC2)C(C)=C[C@@H](C)[C@@H]1F.
What is the InChIKey of (9S,10S,11R)-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-UDXPEBCPSA-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/t20-,22-,25+,27+,28?/m1/s1.
What are the key properties of (9S,10S,11R)-14-[(2S)-6-cyclohexyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one?
(9S,10S,11R)-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 (9S,10S,11R)-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 91394445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).