(10S)-14-(4-benzylpiperidin-1-yl)-3,4,5-trimethoxy-10-(methylamino)tricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

• ChemBase ID: 185408
• Molecular Formular: C32H38N2O4
• Molecular Mass: 514.65512
• Monoisotopic Mass: 514.28315771
• SMILES: c12c(cc(=O)c(cc2)N2CCC(Cc3ccccc3)CC2)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)N1CCC(CC1)Cc1ccccc1)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C32H38N2O4/c1-33-26-12-10-23-19-29(36-2)31(37-3)32(38-4)30(23)24-11-13-27(28(35)20-25(24)26)34-16-14-22(15-17-34)18-21-8-6-5-7-9-21/h5-9,11,13,19-20,22,26,33H,10,12,14-18H2,1-4H3/t26-/m0/s1
• InChIKey: XRYYEMCKNVICKU-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-14-(4-benzylpiperidin-1-yl)-3,4,5-trimethoxy-10-(methylamino)tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one
• IUPAC Traditional name: (10S)-14-(4-benzylpiperidin-1-yl)-3,4,5-trimethoxy-10-(methylamino)tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

Database IDs

• PubChem SID: 164241318
• PubChem CID: 6353386

CALCULATED PROPERTIES

• Acid pKa: 17.07638
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5736048
• LogD (pH = 7.4): 2.604124
• Log P: 4.8571005
• Molar Refractivity: 155.0686 cm^3
• Polarizability: 58.536846 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds