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

• ChemBase ID: 211951
• Molecular Formular: C28H39NO5
• Molecular Mass: 469.61296
• Monoisotopic Mass: 469.28282335
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1C(c2c(cc(c(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1N(CCc2c1cc(OC)c(c2)OC)CC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C28H39NO5/c1-17-6-5-9-28(2)15-26-20(13-22(17)28)21(27(31)34-26)16-29-10-7-18-12-24(32-3)25(33-4)14-19(18)23(29)8-11-30/h12,14,20-23,26,30H,1,5-11,13,15-16H2,2-4H3/t20-,21?,22?,23?,26-,28-/m1/s1
• InChIKey: QAVKKTGTMMWWSF-NRZVUIMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-{[1-(2-hydroxyethyl)-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-{[1-(2-hydroxyethyl)-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: 164267861
• PubChem CID: 16404168

CALCULATED PROPERTIES

• Acid pKa: 15.912148
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.74504846
• LogD (pH = 7.4): 2.5116699
• Log P: 3.52294
• Molar Refractivity: 131.572 cm^3
• Polarizability: 51.86941 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds