N-[(10S)-14-(tert-butylamino)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase ID: 183350
• Molecular Formular: C25H32N2O5
• Molecular Mass: 440.53198
• Monoisotopic Mass: 440.23112213
• SMILES: c12c(cc(=O)c(cc2)NC(C)(C)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NC(C)(C)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C25H32N2O5/c1-14(28)26-18-10-8-15-12-21(30-5)23(31-6)24(32-7)22(15)16-9-11-19(27-25(2,3)4)20(29)13-17(16)18/h9,11-13,18H,8,10H2,1-7H3,(H,26,28)(H,27,29)/t18-/m0/s1
• InChIKey: BHKYELZPAFWBHO-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-(tert-butylamino)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
• IUPAC Traditional name: N-[(10S)-14-(tert-butylamino)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

Database IDs

• PubChem SID: 164239260
• PubChem CID: 6571814

CALCULATED PROPERTIES

• Acid pKa: 15.279795
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.18361
• LogD (pH = 7.4): 2.1983294
• Log P: 2.1985204
• Molar Refractivity: 126.8621 cm^3
• Polarizability: 47.659245 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds