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

• ChemBase ID: 185238
• Molecular Formular: C24H30N2O4
• Molecular Mass: 410.506
• Monoisotopic Mass: 410.22055745
• SMILES: c12c(cc(=O)c(cc2)N2CCCC2)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)N1CCCC1)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C24H30N2O4/c1-25-18-9-7-15-13-21(28-2)23(29-3)24(30-4)22(15)16-8-10-19(20(27)14-17(16)18)26-11-5-6-12-26/h8,10,13-14,18,25H,5-7,9,11-12H2,1-4H3/t18-/m0/s1
• InChIKey: LJRJEAQCPLIXPT-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241148
• PubChem CID: 6353368

CALCULATED PROPERTIES

• Acid pKa: 17.07638
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7283696
• LogD (pH = 7.4): 0.29428506
• Log P: 2.54714
• Molar Refractivity: 121.223 cm^3
• Polarizability: 45.325016 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds