(3aS,4aR,9aR)-3-{[(1S)-6,7-dimethoxy-1-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: 188159
• 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)CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CC1C(=O)O[C@H]2[C@@H]1C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C27H37NO5/c1-15-7-6-8-18-12-23-24(25(29)27(15,18)3)20(26(30)33-23)14-28-10-9-17-11-21(31-4)22(32-5)13-19(17)16(28)2/h8,11,13,15-16,20,23-25,29H,6-7,9-10,12,14H2,1-5H3/t15?,16-,20?,23+,24+,25?,27+/m0/s1
• InChIKey: KVFNXTACKHFLKO-JOQFEVOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4aR,9aR)-3-{[(1S)-6,7-dimethoxy-1-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-{[(1S)-6,7-dimethoxy-1-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: 164244069
• PubChem CID: 16396990

CALCULATED PROPERTIES

• Acid pKa: 14.307273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7888503
• LogD (pH = 7.4): 2.553758
• Log P: 3.262702
• Molar Refractivity: 127.6521 cm^3
• Polarizability: 50.02918 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds