Epomusenin A

C37H66O3 — CID 10507050

IUPAC4-[14-[3-[(Z)-hexadec-3-enyl]oxiran-2-yl]tetradecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC/C=C\CCC1C(O1)CCCCCCCCCCCCCCC2=CC(OC2=O)C
InChIInChI=1S/C37H66O3/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-35-36(40-35)31-28-25-22-19-16-13-12-14-17-20-23-26-29-34-32-33(2)39-37(34)38/h21,24,32-33,35-36H,3-20,22-23,25-31H2,1-2H3/b24-21-
InChIKeyCQXDIWLWKUBMCF-FLFQWRMESA-N
MW558.90 g/mol
LogP14.90
Rot. Bonds29

About Epomusenin A

Epomusenin A (PubChem CID 10507050) has the molecular formula C37H66O3 and a molecular weight of 558.90 g/mol. Its IUPAC name is 4-[14-[3-[(Z)-hexadec-3-enyl]oxiran-2-yl]tetradecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound NameEpomusenin A
PubChem CID10507050
Molecular FormulaC37H66O3
Molecular Weight558.90 g/mol
Exact Mass558.50
IUPAC Name4-[14-[3-[(Z)-hexadec-3-enyl]oxiran-2-yl]tetradecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC/C=C\CCC1C(O1)CCCCCCCCCCCCCCC2=CC(OC2=O)C
InChIInChI=1S/C37H66O3/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-35-36(40-35)31-28-25-22-19-16-13-12-14-17-20-23-26-29-34-32-33(2)39-37(34)38/h21,24,32-33,35-36H,3-20,22-23,25-31H2,1-2H3/b24-21-
InChIKeyCQXDIWLWKUBMCF-FLFQWRMESA-N
XLogP14.90
TPSA38.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms40
Complexity666

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.90
LogP ≤ 514.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Epoxymurin-A
CID 5281161
Ginsenoyne A linoleate
CID 131753066
Muricadienin
CID 101949818
Tonkinelin
CID 3083512
Panaxydol linoleate
CID 131753067
8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9Z,12Z)-octadeca-9,12-dienoate
CID 101663293
(2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
CID 10099194
Tenuifolide B
CID 44557421
Squamostanal A
CID 85308895
Reticulatamone
CID 85315312
Reticulatamol
CID 85355815
4-[(Z)-13,14-dihydroxytriacont-17-enyl]-2-methyl-2H-uran-5-one
CID 131751147

Frequently Asked Questions

What is the IUPAC name of Epomusenin A?
The IUPAC name of Epomusenin A (CID 10507050) is 4-[14-[3-[(Z)-hexadec-3-enyl]oxiran-2-yl]tetradecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for Epomusenin A?
The canonical SMILES for Epomusenin A is CCCCCCCCCCCC/C=C\CCC1C(O1)CCCCCCCCCCCCCCC2=CC(OC2=O)C.
What is the InChIKey of Epomusenin A?
The InChIKey is CQXDIWLWKUBMCF-FLFQWRMESA-N. The full InChI is InChI=1S/C37H66O3/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-35-36(40-35)31-28-25-22-19-16-13-12-14-17-20-23-26-29-34-32-33(2)39-37(34)38/h21,24,32-33,35-36H,3-20,22-23,25-31H2,1-2H3/b24-21-.
What are the key properties of Epomusenin A?
Epomusenin A has a molecular weight of 558.90 g/mol, XLogP of 14.90, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Epomusenin A is sourced from PubChem (CID 10507050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).