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

• ChemBase ID: 204261
• Molecular Formular: C26H35NO5
• Molecular Mass: 441.5598
• Monoisotopic Mass: 441.25152323
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1C3(OC3)CCC[C@@]1(C2)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[C@@H]1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C26H35NO5/c1-15-17-10-21(30-3)20(28)9-16(17)5-8-27(15)13-19-18-11-23-25(2,12-22(18)32-24(19)29)6-4-7-26(23)14-31-26/h9-10,15,18-19,22-23,28H,4-8,11-14H2,1-3H3/t15-,18-,19?,22-,23-,25-,26?/m1/s1
• InChIKey: LKNRIAFOBSDUTE-JXZDRZRGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260171
• PubChem CID: 16401097

CALCULATED PROPERTIES

• Acid pKa: 9.991088
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.721262
• LogD (pH = 7.4): 2.4850628
• Log P: 3.371793
• Molar Refractivity: 120.6188 cm^3
• Polarizability: 47.709007 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds