(3aR,8aR,9aR)-3-({[2-(4-methoxyphenyl)ethyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 194511
• Molecular Formular: C24H33NO3
• Molecular Mass: 383.52372
• Monoisotopic Mass: 383.24604392
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C2)C(=C)CCC1)C)CNCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNCC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C24H33NO3/c1-16-5-4-11-24(2)14-22-19(13-21(16)24)20(23(26)28-22)15-25-12-10-17-6-8-18(27-3)9-7-17/h6-9,19-22,25H,1,4-5,10-15H2,2-3H3/t19-,20?,21?,22-,24-/m1/s1
• InChIKey: FJUTWCVPMLKPLN-BQLVCVCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-({[2-(4-methoxyphenyl)ethyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-({[2-(4-methoxyphenyl)ethyl]amino}methyl)-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164250421
• PubChem CID: 16398329

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92284244
• LogD (pH = 7.4): 1.886056
• Log P: 4.116711
• Molar Refractivity: 110.4316 cm^3
• Polarizability: 43.942574 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds