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

• ChemBase ID: 188133
• Molecular Formular: C23H39NO2
• Molecular Mass: 361.56126
• Monoisotopic Mass: 361.29807949
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CNC(CCCC(C)C)C
• Canonical SMILES: CC(CCCC(NCC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C)C)C
• InChI: InChI=1S/C23H39NO2/c1-15(2)8-6-10-17(4)24-14-19-18-12-20-16(3)9-7-11-23(20,5)13-21(18)26-22(19)25/h12,15-19,21,24H,6-11,13-14H2,1-5H3/t16-,17?,18+,19?,21+,23+/m0/s1
• InChIKey: KVJGMYWSXQADQY-PNTJBZNNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244043
• PubChem CID: 16396983

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8936062
• LogD (pH = 7.4): 2.4707665
• Log P: 5.119945
• Molar Refractivity: 107.7163 cm^3
• Polarizability: 42.968304 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds