(1R)-11-{7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 189441
• Molecular Formular: C31H46N2O4
• Molecular Mass: 510.70794
• Monoisotopic Mass: 510.34575796
• SMILES: n12c([C@H]3CN(C(=O)CCCCCC[C@H]4C(=O)CC[C@@H]4/C=C/[C@@H](O)CCCCC)CC(C2)C3)cccc1=O
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CC2C[C@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C31H46N2O4/c1-2-3-6-10-26(34)17-15-24-16-18-29(35)27(24)11-7-4-5-8-13-30(36)32-20-23-19-25(22-32)28-12-9-14-31(37)33(28)21-23/h9,12,14-15,17,23-27,34H,2-8,10-11,13,16,18-22H2,1H3/b17-15+/t23?,24-,25+,26-,27+/m0/s1
• InChIKey: OEXBFHVFDZJAMM-IBFPXHNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-11-{7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R)-11-{7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164245351
• PubChem CID: 16397325

CALCULATED PROPERTIES

• Acid pKa: 17.680628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2934704
• LogD (pH = 7.4): 4.2934833
• Log P: 4.2934837
• Molar Refractivity: 150.7305 cm^3
• Polarizability: 57.292984 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds