(10S)-14-[(2,2-dimethoxyethyl)(methyl)amino]-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: 194907
• Molecular Formular: C25H34N2O6
• Molecular Mass: 458.54726
• Monoisotopic Mass: 458.24168682
• SMILES: c12c(cc(=O)c(cc2)N(CC(OC)OC)C)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: COC(CN(c1ccc2c(cc1=O)[C@@H](NC)CCc1c2c(OC)c(c(c1)OC)OC)C)OC
• InChI: InChI=1S/C25H34N2O6/c1-26-18-10-8-15-12-21(29-3)24(32-6)25(33-7)23(15)16-9-11-19(20(28)13-17(16)18)27(2)14-22(30-4)31-5/h9,11-13,18,22,26H,8,10,14H2,1-7H3/t18-/m0/s1
• InChIKey: NBSNRQQBHSDJRI-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-14-[(2,2-dimethoxyethyl)(methyl)amino]-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-[(2,2-dimethoxyethyl)(methyl)amino]-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: 164250817
• PubChem CID: 6353538

CALCULATED PROPERTIES

• Acid pKa: 17.076387
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.8354787
• LogD (pH = 7.4): 0.12134833
• Log P: 2.3732696
• Molar Refractivity: 130.5066 cm^3
• Polarizability: 49.292057 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds