(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-2-(9H-xanthene-9-carbonyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 199323
• Molecular Formular: C33H38N2O3
• Molecular Mass: 510.66642
• Monoisotopic Mass: 510.28824309
• SMILES: N1(C(=O)C2c3c(Oc4c2cccc4)cccc3)[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)C1c2ccccc2Oc2c1cccc2)CC
• InChI: InChI=1S/C33H38N2O3/c1-3-34(4-2)24-18-16-23(17-19-24)31-27-13-9-10-20-33(27,37)21-22-35(31)32(36)30-25-11-5-7-14-28(25)38-29-15-8-6-12-26(29)30/h5-8,11-12,14-19,27,30-31,37H,3-4,9-10,13,20-22H2,1-2H3/t27-,31-,33-/m0/s1
• InChIKey: PUPFZYBRXNAWID-NKLKELLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-2-(9H-xanthene-9-carbonyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-2-(9H-xanthene-9-carbonyl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164255233
• PubChem CID: 16399375

CALCULATED PROPERTIES

• Acid pKa: 14.449754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.245503
• LogD (pH = 7.4): 5.6343555
• Log P: 5.6424603
• Molar Refractivity: 152.1438 cm^3
• Polarizability: 58.65983 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds