(10R)-14-(butylamino)-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: 187090
• Molecular Formular: C24H32N2O4
• Molecular Mass: 412.52188
• Monoisotopic Mass: 412.23620751
• SMILES: c12c(cc(=O)c(cc2)NCCCC)[C@@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CCCCNc1ccc2c(cc1=O)[C@H](NC)CCc1c2c(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C24H32N2O4/c1-6-7-12-26-19-11-9-16-17(14-20(19)27)18(25-2)10-8-15-13-21(28-3)23(29-4)24(30-5)22(15)16/h9,11,13-14,18,25H,6-8,10,12H2,1-5H3,(H,26,27)/t18-/m1/s1
• InChIKey: OYYXABWKLNADAF-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10R)-14-(butylamino)-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-(butylamino)-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: 164243000
• PubChem CID: 6569393

CALCULATED PROPERTIES

• Acid pKa: 17.079948
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.12900868
• LogD (pH = 7.4): 0.8302396
• Log P: 3.0821934
• Molar Refractivity: 122.2609 cm^3
• Polarizability: 46.053707 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds