3-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxobutan-2-yl}oxy)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 202928
• Molecular Formular: C26H33NO5
• Molecular Mass: 439.54392
• Monoisotopic Mass: 439.23587316
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)N1C[C@H]4[C@](CC1)(O)CCCC4)CC)cc3)CCCC2
• Canonical SMILES: CCC(C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)Oc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C26H33NO5/c1-2-22(24(28)27-14-13-26(30)12-6-5-7-17(26)16-27)31-18-10-11-20-19-8-3-4-9-21(19)25(29)32-23(20)15-18/h10-11,15,17,22,30H,2-9,12-14,16H2,1H3/t17-,22?,26-/m0/s1
• InChIKey: MICDTNYKBXNWCV-YEVCRYSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxobutan-2-yl}oxy)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 3-({1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl}oxy)-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164258838
• PubChem CID: 16400442

CALCULATED PROPERTIES

• Acid pKa: 14.468527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5370493
• LogD (pH = 7.4): 3.5370493
• Log P: 3.5370493
• Molar Refractivity: 120.8705 cm^3
• Polarizability: 47.330566 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds