N-[(10S)-14-[(3-butoxypropyl)amino]-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: 209558
• Molecular Formular: C28H38N2O6
• Molecular Mass: 498.61112
• Monoisotopic Mass: 498.27298695
• SMILES: c12c(cc(=O)c(cc2)NCCCOCCCC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCCCOCCCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C28H38N2O6/c1-6-7-14-36-15-8-13-29-23-12-10-20-21(17-24(23)32)22(30-18(2)31)11-9-19-16-25(33-3)27(34-4)28(35-5)26(19)20/h10,12,16-17,22H,6-9,11,13-15H2,1-5H3,(H,29,32)(H,30,31)/t22-/m0/s1
• InChIKey: KSJJPXGQAOEUJK-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-[(3-butoxypropyl)amino]-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-[(3-butoxypropyl)amino]-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: 164265468
• PubChem CID: 16402840

CALCULATED PROPERTIES

• Acid pKa: 15.136185
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.4720898
• LogD (pH = 7.4): 2.481325
• Log P: 2.481444
• Molar Refractivity: 142.839 cm^3
• Polarizability: 53.880653 Å^3
• Polar Surface Area: 95.12 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds