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

• ChemBase ID: 185558
• Molecular Formular: C25H32N2O4
• Molecular Mass: 424.53258
• Monoisotopic Mass: 424.23620751
• SMILES: c12c(cc(=O)c(cc2)N2CCCCC2)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)N1CCCCC1)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C25H32N2O4/c1-26-19-10-8-16-14-22(29-2)24(30-3)25(31-4)23(16)17-9-11-20(21(28)15-18(17)19)27-12-6-5-7-13-27/h9,11,14-15,19,26H,5-8,10,12-13H2,1-4H3/t19-/m0/s1
• InChIKey: DAIVFUIGNDSXRM-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241468
• PubChem CID: 7077102

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.26549083
• LogD (pH = 7.4): 0.73912406
• Log P: 2.9917085
• Molar Refractivity: 125.824 cm^3
• Polarizability: 47.166595 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 17.07638

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds