N-[(10S)-14-(diethylamino)-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: 190881
• Molecular Formular: C25H32N2O5
• Molecular Mass: 440.53198
• Monoisotopic Mass: 440.23112213
• SMILES: c12c(cc(=O)c(cc2)N(CC)CC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCN(c1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C)CC
• InChI: InChI=1S/C25H32N2O5/c1-7-27(8-2)20-12-10-17-18(14-21(20)29)19(26-15(3)28)11-9-16-13-22(30-4)24(31-5)25(32-6)23(16)17/h10,12-14,19H,7-9,11H2,1-6H3,(H,26,28)/t19-/m0/s1
• InChIKey: VBJDWXFOMWSFLB-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-(diethylamino)-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-(diethylamino)-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: 164246791
• PubChem CID: 23398

CALCULATED PROPERTIES

• Log P: 2.2412245
• Molar Refractivity: 127.8484 cm^3
• Polarizability: 47.659245 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.279789
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9866852
• LogD (pH = 7.4): 2.2368877

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds