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

• ChemBase ID: 185605
• Molecular Formular: C24H32N2O4
• Molecular Mass: 412.52188
• Monoisotopic Mass: 412.23620751
• SMILES: c12c(cc(=O)c(cc2)NCC(C)C)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NCC(C)C)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C24H32N2O4/c1-14(2)13-26-19-10-8-16-17(12-20(19)27)18(25-3)9-7-15-11-21(28-4)23(29-5)24(30-6)22(15)16/h8,10-12,14,18,25H,7,9,13H2,1-6H3,(H,26,27)/t18-/m0/s1
• InChIKey: LHWOOVDZIMDJFC-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241515
• PubChem CID: 7077146

CALCULATED PROPERTIES

• Acid pKa: 17.07993
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.21390215
• LogD (pH = 7.4): 0.75057435
• Log P: 3.0025976
• Molar Refractivity: 122.1315 cm^3
• Polarizability: 46.053707 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds