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

• ChemBase ID: 209352
• Molecular Formular: C26H34N2O5
• Molecular Mass: 454.55856
• Monoisotopic Mass: 454.2467722
• SMILES: c12c(cc(=O)c(cc2)NCCCCC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCCCCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C26H34N2O5/c1-6-7-8-13-27-21-12-10-18-19(15-22(21)30)20(28-16(2)29)11-9-17-14-23(31-3)25(32-4)26(33-5)24(17)18/h10,12,14-15,20H,6-9,11,13H2,1-5H3,(H,27,30)(H,28,29)/t20-/m0/s1
• InChIKey: WGSMRXCWYQHBDJ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265262
• PubChem CID: 16402732

CALCULATED PROPERTIES

• Acid pKa: 15.173963
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8981712
• LogD (pH = 7.4): 2.912838
• Log P: 2.9130282
• Molar Refractivity: 131.5311 cm^3
• Polarizability: 49.498795 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds