(10R)-14-{[3-(1H-imidazol-1-yl)propyl]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: 186451
• Molecular Formular: C26H32N4O4
• Molecular Mass: 464.55668
• Monoisotopic Mass: 464.24235552
• SMILES: c12c(cc(=O)c(cc2)NCCCn2cncc2)[C@@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@@H]1CCc2c(c3c1cc(=O)c(cc3)NCCCn1cncc1)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C26H32N4O4/c1-27-20-8-6-17-14-23(32-2)25(33-3)26(34-4)24(17)18-7-9-21(22(31)15-19(18)20)29-10-5-12-30-13-11-28-16-30/h7,9,11,13-16,20,27H,5-6,8,10,12H2,1-4H3,(H,29,31)/t20-/m1/s1
• InChIKey: QZEAXKCMXUJNPH-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10R)-14-{[3-(1H-imidazol-1-yl)propyl]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: (10R)-14-{[3-(imidazol-1-yl)propyl]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: 164242361
• PubChem CID: 16396587

CALCULATED PROPERTIES

• Acid pKa: 17.079945
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.0146832
• LogD (pH = 7.4): -0.59538436
• Log P: 1.7251811
• Molar Refractivity: 135.1932 cm^3
• Polarizability: 50.543495 Å^3
• Polar Surface Area: 86.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds