N-[(10S)-14-(ethylamino)-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: 190664
• Molecular Formular: C23H28N2O5
• Molecular Mass: 412.47882
• Monoisotopic Mass: 412.19982201
• SMILES: c12c(cc(=O)c(cc2)NCC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C23H28N2O5/c1-6-24-18-10-8-15-16(12-19(18)27)17(25-13(2)26)9-7-14-11-20(28-3)22(29-4)23(30-5)21(14)15/h8,10-12,17H,6-7,9H2,1-5H3,(H,24,27)(H,25,26)/t17-/m0/s1
• InChIKey: CPLZXOXDQRKDNH-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-(ethylamino)-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-(ethylamino)-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: 164246574
• PubChem CID: 6992961

CALCULATED PROPERTIES

• Acid pKa: 15.192671
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4911749
• LogD (pH = 7.4): 1.5012388
• Log P: 1.5013686
• Molar Refractivity: 117.8051 cm^3
• Polarizability: 43.981777 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