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

• ChemBase ID: 190880
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: c12c(cc(=O)c(cc2)NC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NC)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C22H26N2O5/c1-12(25)24-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-17(23-2)18(26)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,26)(H,24,25)/t16-/m0/s1
• InChIKey: NLBLGIGBTKMQSA-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246790
• PubChem CID: 17798

CALCULATED PROPERTIES

• Acid pKa: 15.144629
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1359549
• LogD (pH = 7.4): 1.1444513
• Log P: 1.1445607
• Molar Refractivity: 113.0565 cm^3
• Polarizability: 42.143986 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds