(3aR,8aR,9aR)-8a-methyl-3-{[(6-methylheptan-2-yl)amino]methyl}-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 194483
• Molecular Formular: C23H39NO2
• Molecular Mass: 361.56126
• Monoisotopic Mass: 361.29807949
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CNC(CCCC(C)C)C
• Canonical SMILES: CC(CCCC(NCC1C(=O)O[C@H]2[C@@H]1CC1C(=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/h15,17-21,24H,3,6-14H2,1-2,4-5H3/t17?,18-,19?,20?,21-,23-/m1/s1
• InChIKey: RINUGOBJPTXRGQ-QEPKOKNYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250393
• PubChem CID: 16398325

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9525119
• LogD (pH = 7.4): 2.548631
• Log P: 5.1778784
• Molar Refractivity: 106.6438 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