(3aR,5S,8aR,9aR)-3-{[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 182192
• Molecular Formular: C26H35NO4
• Molecular Mass: 425.5604
• Monoisotopic Mass: 425.25660861
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1[C@@H](c2c(cc(c(c2)OC)O)CC1)C
• Canonical SMILES: COc1cc2c(cc1O)CCN([C@@H]2C)CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C26H35NO4/c1-15-6-5-8-26(3)13-24-19(11-21(15)26)20(25(29)31-24)14-27-9-7-17-10-22(28)23(30-4)12-18(17)16(27)2/h10-12,15-16,19-20,24,28H,5-9,13-14H2,1-4H3/t15-,16+,19+,20?,24+,26+/m0/s1
• InChIKey: KMOKUWPUBZQPDW-LQNDEMLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-{[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-3-{[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl}-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164238102
• PubChem CID: 16395385

CALCULATED PROPERTIES

• Acid pKa: 9.991731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5008305
• LogD (pH = 7.4): 3.2626598
• Log P: 4.162776
• Molar Refractivity: 121.7531 cm^3
• Polarizability: 47.492653 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds