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

• ChemBase ID: 208069
• Molecular Formular: C24H30N2O5
• Molecular Mass: 426.5054
• Monoisotopic Mass: 426.21547207
• SMILES: c12c(cc(=O)c(cc2)NCCC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C24H30N2O5/c1-6-11-25-19-10-8-16-17(13-20(19)28)18(26-14(2)27)9-7-15-12-21(29-3)23(30-4)24(31-5)22(15)16/h8,10,12-13,18H,6-7,9,11H2,1-5H3,(H,25,28)(H,26,27)/t18-/m0/s1
• InChIKey: YEVDIGQCJDBRNM-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263979
• PubChem CID: 6992962

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 2.0096278
• LogD (pH = 7.4): 2.0237086
• Log P: 2.023891
• Molar Refractivity: 122.3291 cm^3
• Polarizability: 45.820217 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.237631
• H Acceptors: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds