N-[(10S)-14-(dipropylamino)-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: 209635
• Molecular Formular: C27H36N2O5
• Molecular Mass: 468.58514
• Monoisotopic Mass: 468.26242226
• SMILES: c12c(cc(=O)c(cc2)N(CCC)CCC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCCN(c1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C)CCC
• InChI: InChI=1S/C27H36N2O5/c1-7-13-29(14-8-2)22-12-10-19-20(16-23(22)31)21(28-17(3)30)11-9-18-15-24(32-4)26(33-5)27(34-6)25(18)19/h10,12,15-16,21H,7-9,11,13-14H2,1-6H3,(H,28,30)/t21-/m0/s1
• InChIKey: NALRTKCAIOFAPU-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-(dipropylamino)-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-(dipropylamino)-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: 164265545
• PubChem CID: 16402876

CALCULATED PROPERTIES

• Acid pKa: 15.356703
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.710758
• LogD (pH = 7.4): 3.271408
• Log P: 3.2862692
• Molar Refractivity: 136.8964 cm^3
• Polarizability: 51.33882 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds