(10S)-14-[(butan-2-yl)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: 191941
• Molecular Formular: C24H32N2O4
• Molecular Mass: 412.52188
• Monoisotopic Mass: 412.23620751
• SMILES: c12c(cc(=O)c(cc2)NC(CC)C)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CCC(Nc1ccc2c(cc1=O)[C@@H](NC)CCc1c2c(OC)c(c(c1)OC)OC)C
• InChI: InChI=1S/C24H32N2O4/c1-7-14(2)26-19-11-9-16-17(13-20(19)27)18(25-3)10-8-15-12-21(28-4)23(29-5)24(30-6)22(15)16/h9,11-14,18,25H,7-8,10H2,1-6H3,(H,26,27)/t14?,18-/m0/s1
• InChIKey: MVPOWILPNMXNGS-IBYPIGCZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247851
• PubChem CID: 16397763

CALCULATED PROPERTIES

• Acid pKa: 17.079609
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.15927629
• LogD (pH = 7.4): 0.8022163
• Log P: 3.0542
• Molar Refractivity: 122.0787 cm^3
• Polarizability: 46.053707 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds