(1R,4aS,8aS)-1-(2-methoxyphenyl)-2-(9H-xanthene-9-carbonyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 199786
• Molecular Formular: C30H31NO4
• Molecular Mass: 469.57144
• Monoisotopic Mass: 469.22530848
• SMILES: N1(C(=O)C2c3c(Oc4c2cccc4)cccc3)[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)C1c2ccccc2Oc2c1cccc2
• InChI: InChI=1S/C30H31NO4/c1-34-24-14-5-4-12-22(24)28-23-13-8-9-17-30(23,33)18-19-31(28)29(32)27-20-10-2-6-15-25(20)35-26-16-7-3-11-21(26)27/h2-7,10-12,14-16,23,27-28,33H,8-9,13,17-19H2,1H3/t23-,28-,30-/m0/s1
• InChIKey: AZCJHHSJTCPTHG-TVHSXNCYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255696
• PubChem CID: 16399482

CALCULATED PROPERTIES

• Acid pKa: 14.449618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6631293
• LogD (pH = 7.4): 4.6631293
• Log P: 4.6631293
• Molar Refractivity: 134.6812 cm^3
• Polarizability: 52.658474 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds