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

C29H45FO4 — CID 142948665

IUPAC(3E,7E,10S,11R,12Z)-14-[(2S)-6-cycloheptyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
SMILESCOC1/C=C/CC/C=C/C(=O)OC([C@H](C)C(=O)CCCC2CCCCCC2)/C(C)=C\[C@@H](C)[C@@H]1F
InChIInChI=1S/C29H45FO4/c1-21-20-22(2)29(23(3)25(31)17-13-16-24-14-9-5-6-10-15-24)34-27(32)19-12-8-7-11-18-26(33-4)28(21)30/h11-12,18-21,23-24,26,28-29H,5-10,13-17H2,1-4H3/b18-11+,19-12+,22-20-/t21-,23-,26?,28+,29?/m1/s1
InChIKeyUWKMFRZLORSNOT-IJFQFFEFSA-N
MW476.67 g/mol
LogP7.09
Rot. Bonds7

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

(3E,7E,10S,11R,12Z)-14-[(2S)-6-cycloheptyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one (PubChem CID 142948665) has the molecular formula C29H45FO4 and a molecular weight of 476.67 g/mol. Its IUPAC name is (3E,7E,10S,11R,12Z)-14-[(2S)-6-cycloheptyl-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,10S,11R,12Z)-14-[(2S)-6-cycloheptyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
PubChem CID142948665
Molecular FormulaC29H45FO4
Molecular Weight476.67 g/mol
Exact Mass476.33
IUPAC Name(3E,7E,10S,11R,12Z)-14-[(2S)-6-cycloheptyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
SMILESCOC1/C=C/CC/C=C/C(=O)OC([C@H](C)C(=O)CCCC2CCCCCC2)/C(C)=C\[C@@H](C)[C@@H]1F
InChIInChI=1S/C29H45FO4/c1-21-20-22(2)29(23(3)25(31)17-13-16-24-14-9-5-6-10-15-24)34-27(32)19-12-8-7-11-18-26(33-4)28(21)30/h11-12,18-21,23-24,26,28-29H,5-10,13-17H2,1-4H3/b18-11+,19-12+,22-20-/t21-,23-,26?,28+,29?/m1/s1
InChIKeyUWKMFRZLORSNOT-IJFQFFEFSA-N
XLogP7.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E,7E,10S,11R,12Z)-14-[(2S)-6-cycloheptyl-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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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
6-((1R,5R)-5-heptyl-4-oxocyclopent-2-enyloxy)hexanoic acid
CID 16046721
[(E)-2-[(1S,2S,7S)-5-(acetyloxymethyl)-2-(3-acetyloxy-4-methylpent-4-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
CID 10029533
(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
Torilin
CID 6450226
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
methyl 2-[(1S,5R,8S,8aR)-1-[(1R,2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl]-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
CID 137638392
[(E)-2-[(1S,2S,7S)-5-(acetyloxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
CID 171354267

Frequently Asked Questions

What is the IUPAC name of (3E,7E,10S,11R,12Z)-14-[(2S)-6-cycloheptyl-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,10S,11R,12Z)-14-[(2S)-6-cycloheptyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one (CID 142948665) is (3E,7E,10S,11R,12Z)-14-[(2S)-6-cycloheptyl-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,10S,11R,12Z)-14-[(2S)-6-cycloheptyl-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,10S,11R,12Z)-14-[(2S)-6-cycloheptyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one is COC1/C=C/CC/C=C/C(=O)OC([C@H](C)C(=O)CCCC2CCCCCC2)/C(C)=C\[C@@H](C)[C@@H]1F.
What is the InChIKey of (3E,7E,10S,11R,12Z)-14-[(2S)-6-cycloheptyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one?
The InChIKey is UWKMFRZLORSNOT-IJFQFFEFSA-N. The full InChI is InChI=1S/C29H45FO4/c1-21-20-22(2)29(23(3)25(31)17-13-16-24-14-9-5-6-10-15-24)34-27(32)19-12-8-7-11-18-26(33-4)28(21)30/h11-12,18-21,23-24,26,28-29H,5-10,13-17H2,1-4H3/b18-11+,19-12+,22-20-/t21-,23-,26?,28+,29?/m1/s1.
What are the key properties of (3E,7E,10S,11R,12Z)-14-[(2S)-6-cycloheptyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one?
(3E,7E,10S,11R,12Z)-14-[(2S)-6-cycloheptyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one has a molecular weight of 476.67 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E,10S,11R,12Z)-14-[(2S)-6-cycloheptyl-3-oxohexan-2-yl]-10-fluoro-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one is sourced from PubChem (CID 142948665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).