(10S)-10,14-diamino-3,4,5-trimethoxytricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

• ChemBase ID: 185844
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c12c(cc(=O)c(cc2)N)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)N
• Canonical SMILES: COc1c(OC)c(OC)cc2c1c1ccc(c(=O)cc1[C@H](CC2)N)N
• InChI: InChI=1S/C19H22N2O4/c1-23-16-8-10-4-6-13(20)12-9-15(22)14(21)7-5-11(12)17(10)19(25-3)18(16)24-2/h5,7-9,13H,4,6,20H2,1-3H3,(H2,21,22)/t13-/m0/s1
• InChIKey: VLEZHRZYWFPNJF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241754
• PubChem CID: 6542894

CALCULATED PROPERTIES

• Acid pKa: 17.115988
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0877426
• LogD (pH = 7.4): -1.0939337
• Log P: 0.89313364
• Molar Refractivity: 98.8381 cm^3
• Polarizability: 36.84908 Å^3
• Polar Surface Area: 96.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds