(2S)-2-methyl-4-[(Z,2R,15R,16R)-2,15,16-trihydroxy-8-oxodotriacont-19-enyl]-2H-furan-5-one

C37H66O6 — CID 10438659

IUPAC(2S)-2-methyl-4-[(Z,2R,15R,16R)-2,15,16-trihydroxy-8-oxodotriacont-19-enyl]-2H-furan-5-one
SMILESCCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CCCCCCC(=O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=O
InChIInChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-35(40)36(41)28-23-17-16-19-24-33(38)25-20-18-21-26-34(39)30-32-29-31(2)43-37(32)42/h14-15,29,31,34-36,39-41H,3-13,16-28,30H2,1-2H3/b15-14-/t31-,34+,35+,36+/m0/s1
InChIKeyCPMBETMZGIWCGO-GSCSMLAHSA-N
MW606.93 g/mol
LogP8.84
Rot. Bonds30

About (2S)-2-methyl-4-[(Z,2R,15R,16R)-2,15,16-trihydroxy-8-oxodotriacont-19-enyl]-2H-furan-5-one

(2S)-2-methyl-4-[(Z,2R,15R,16R)-2,15,16-trihydroxy-8-oxodotriacont-19-enyl]-2H-furan-5-one (PubChem CID 10438659) has the molecular formula C37H66O6 and a molecular weight of 606.93 g/mol. Its IUPAC name is (2S)-2-methyl-4-[(Z,2R,15R,16R)-2,15,16-trihydroxy-8-oxodotriacont-19-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-[(Z,2R,15R,16R)-2,15,16-trihydroxy-8-oxodotriacont-19-enyl]-2H-furan-5-one
PubChem CID10438659
Molecular FormulaC37H66O6
Molecular Weight606.93 g/mol
Exact Mass606.49
IUPAC Name(2S)-2-methyl-4-[(Z,2R,15R,16R)-2,15,16-trihydroxy-8-oxodotriacont-19-enyl]-2H-furan-5-one
SMILESCCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CCCCCCC(=O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=O
InChIInChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-35(40)36(41)28-23-17-16-19-24-33(38)25-20-18-21-26-34(39)30-32-29-31(2)43-37(32)42/h14-15,29,31,34-36,39-41H,3-13,16-28,30H2,1-2H3/b15-14-/t31-,34+,35+,36+/m0/s1
InChIKeyCPMBETMZGIWCGO-GSCSMLAHSA-N
XLogP8.84
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.93
LogP ≤ 58.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[(Z,2R,15R,16R)-2,15,16-trihydroxy-8-oxodotriacont-19-enyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-methyl-4-[(Z,2R,15R,16R)-2,15,16-trihydroxy-8-oxodotriacont-19-enyl]-2H-furan-5-one (CID 10438659) is (2S)-2-methyl-4-[(Z,2R,15R,16R)-2,15,16-trihydroxy-8-oxodotriacont-19-enyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-methyl-4-[(Z,2R,15R,16R)-2,15,16-trihydroxy-8-oxodotriacont-19-enyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-methyl-4-[(Z,2R,15R,16R)-2,15,16-trihydroxy-8-oxodotriacont-19-enyl]-2H-furan-5-one is CCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CCCCCCC(=O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-2-methyl-4-[(Z,2R,15R,16R)-2,15,16-trihydroxy-8-oxodotriacont-19-enyl]-2H-furan-5-one?
The InChIKey is CPMBETMZGIWCGO-GSCSMLAHSA-N. The full InChI is InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-35(40)36(41)28-23-17-16-19-24-33(38)25-20-18-21-26-34(39)30-32-29-31(2)43-37(32)42/h14-15,29,31,34-36,39-41H,3-13,16-28,30H2,1-2H3/b15-14-/t31-,34+,35+,36+/m0/s1.
What are the key properties of (2S)-2-methyl-4-[(Z,2R,15R,16R)-2,15,16-trihydroxy-8-oxodotriacont-19-enyl]-2H-furan-5-one?
(2S)-2-methyl-4-[(Z,2R,15R,16R)-2,15,16-trihydroxy-8-oxodotriacont-19-enyl]-2H-furan-5-one has a molecular weight of 606.93 g/mol, XLogP of 8.84, 30 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[(Z,2R,15R,16R)-2,15,16-trihydroxy-8-oxodotriacont-19-enyl]-2H-furan-5-one is sourced from PubChem (CID 10438659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).