6-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-5-methyl-3-(naphthalen-2-yl)-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 202876
• Molecular Formular: C34H33NO5
• Molecular Mass: 535.62952
• Monoisotopic Mass: 535.23587316
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1cc3c(cc1)cccc3)c2)C)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc2c(c1)cccc2
• InChI: InChI=1S/C34H33NO5/c1-21-26(11-12-32(36)35-15-14-34(38)13-5-4-8-25(34)19-35)33(37)40-31-18-30-28(17-27(21)31)29(20-39-30)24-10-9-22-6-2-3-7-23(22)16-24/h2-3,6-7,9-10,16-18,20,25,38H,4-5,8,11-15,19H2,1H3/t25-,34-/m0/s1
• InChIKey: LOFYIJIUDPUOAA-XDCSYDRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-5-methyl-3-(naphthalen-2-yl)-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-5-methyl-3-(naphthalen-2-yl)furo[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164258786
• PubChem CID: 16400410

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.064756
• LogD (pH = 7.4): 5.06476
• Log P: 5.06476
• Molar Refractivity: 153.1999 cm^3
• Polarizability: 62.905735 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds