(3aR,8aR,9aR)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 213608
• Molecular Formular: C26H35NO4
• Molecular Mass: 425.5604
• Monoisotopic Mass: 425.25660861
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)CC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C26H35NO4/c1-16-6-5-8-26(2)13-24-19(12-21(16)26)20(25(28)31-24)15-27-9-7-17-10-22(29-3)23(30-4)11-18(17)14-27/h10-11,19-21,24H,1,5-9,12-15H2,2-4H3/t19-,20?,21?,24-,26-/m1/s1
• InChIKey: WTPYXBISXXLCCB-WQXSUGTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164269518
• PubChem CID: 16405136

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4734932
• LogD (pH = 7.4): 3.247513
• Log P: 4.093315
• Molar Refractivity: 120.7441 cm^3
• Polarizability: 47.564964 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds