(3aS,4aR,9aR)-3-[(6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-hydroxy-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 199119
• Molecular Formular: C27H37NO5
• Molecular Mass: 455.58638
• Monoisotopic Mass: 455.26717329
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1Cc2c(cc(c(c2)OC)OC)CC1C
• Canonical SMILES: COc1cc2CN(CC3C(=O)O[C@H]4[C@@H]3C(O)[C@]3(C(=CCCC3C)C4)C)C(Cc2cc1OC)C
• InChI: InChI=1S/C27H37NO5/c1-15-7-6-8-19-12-23-24(25(29)27(15,19)3)20(26(30)33-23)14-28-13-18-11-22(32-5)21(31-4)10-17(18)9-16(28)2/h8,10-11,15-16,20,23-25,29H,6-7,9,12-14H2,1-5H3/t15?,16?,20?,23-,24-,25?,27-/m1/s1
• InChIKey: HEAXKDZPAXOEMH-GRVCVCJUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255029
• PubChem CID: 16399337

CALCULATED PROPERTIES

• Acid pKa: 14.307273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7921329
• LogD (pH = 7.4): 2.5566742
• Log P: 3.262702
• Molar Refractivity: 127.6521 cm^3
• Polarizability: 50.029423 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds