(10S)-14-(diethylamino)-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: 191202
• Molecular Formular: C24H32N2O4
• Molecular Mass: 412.52188
• Monoisotopic Mass: 412.23620751
• SMILES: c12c(cc(=O)c(cc2)N(CC)CC)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)N(CC)CC)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C24H32N2O4/c1-7-26(8-2)19-12-10-16-17(14-20(19)27)18(25-3)11-9-15-13-21(28-4)23(29-5)24(30-6)22(15)16/h10,12-14,18,25H,7-9,11H2,1-6H3/t18-/m0/s1
• InChIKey: KHZZMTAJRIDFIB-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-14-(diethylamino)-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-(diethylamino)-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: 164247112
• PubChem CID: 6351925

CALCULATED PROPERTIES

• Acid pKa: 17.076418
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.59573007
• LogD (pH = 7.4): 0.59886265
• Log P: 2.8549583
• Molar Refractivity: 123.1792 cm^3
• Polarizability: 46.053707 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds