(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxy-13-[(5S)-5-methyl-2-oxo-2,5-dihydrofuran-3-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]undecyl acetate

• ChemBase ID: 130107
• Molecular Formular: C39H68O7
• Molecular Mass: 648.95302
• Monoisotopic Mass: 648.49650452
• SMILES: O=C1O[C@H](C=C1CCCCCCCCCCCC[C@@H](O)[C@@H]1O[C@@H]([C@@H]2O[C@H](CC2)[C@@H](OC(=O)C)CCCCCCCCCC)CC1)C
• Canonical SMILES: CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)OC(=O)C
• InChI: InChI=1S/C39H68O7/c1-4-5-6-7-8-15-18-21-24-35(44-31(3)40)36-27-28-38(46-36)37-26-25-34(45-37)33(41)23-20-17-14-12-10-9-11-13-16-19-22-32-29-30(2)43-39(32)42/h29-30,33-38,41H,4-28H2,1-3H3/t30-,33+,34+,35-,36+,37+,38+/m0/s1
• InChIKey: JQOYPOSGHDJFLI-AVNCTIOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxy-13-[(5S)-5-methyl-2-oxo-2,5-dihydrofuran-3-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]undecyl acetate
• IUPAC Traditional name: uvaricin
• Synonyms: Uvaricin

Database IDs

• CAS Number: 82064-83-3
• PubChem SID: 162224392
• PubChem CID: 441645
• CHEMBL: 504329
• Chemspider ID: 390275
• KEGG ID: C08572
• Wikipedia Title: Uvaricin

CALCULATED PROPERTIES

• Acid pKa: 14.150302
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 10.5100355
• LogD (pH = 7.4): 10.5100355
• Log P: 10.5100355
• Molar Refractivity: 183.8786 cm^3
• Polarizability: 73.66246 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false