(3aR,4aS,8aR,9aR)-3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 183447
• Molecular Formular: C23H29NO4
• Molecular Mass: 383.48066
• Monoisotopic Mass: 383.20965841
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1([C@@H](C2)C(=C)CCC1)C)CNCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCc1ccc3c(c1)OCO3)C[C@@H]1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C23H29NO4/c1-14-4-3-7-23(2)10-21-16(9-18(14)23)17(22(25)28-21)12-24-11-15-5-6-19-20(8-15)27-13-26-19/h5-6,8,16-18,21,24H,1,3-4,7,9-13H2,2H3/t16-,17?,18+,21-,23-/m1/s1
• InChIKey: SGMJXGDUGJLFPJ-ZAJIIQNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aS,8aR,9aR)-3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,4aS,8aR,9aR)-3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164239357
• PubChem CID: 16395708

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.54339176
• LogD (pH = 7.4): 1.9683397
• Log P: 3.6089547
• Molar Refractivity: 104.9803 cm^3
• Polarizability: 42.117188 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds