(3aR,5S,8aR,9aR)-3-{[bis(decyl)amino]methyl}-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 181039
• Molecular Formular: C35H63NO2
• Molecular Mass: 529.88022
• Monoisotopic Mass: 529.48588026
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN(CCCCCCCCCC)CCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCN(CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C)CCCCCCCCCC
• InChI: InChI=1S/C35H63NO2/c1-5-7-9-11-13-15-17-19-24-36(25-20-18-16-14-12-10-8-6-2)28-31-30-26-32-29(3)22-21-23-35(32,4)27-33(30)38-34(31)37/h26,29-31,33H,5-25,27-28H2,1-4H3/t29-,30+,31?,33+,35+/m0/s1
• InChIKey: CQZMSZOZLNFCKS-FZOANZNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-{[bis(decyl)amino]methyl}-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-3-{[bis(decyl)amino]methyl}-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164236949
• PubChem CID: 16395111

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.0795865
• LogD (pH = 7.4): 7.575856
• Log P: 10.568984
• Molar Refractivity: 163.9272 cm^3
• Polarizability: 65.11408 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds