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

• ChemBase ID: 209046
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: c12c(cc(=O)c(cc2)NCC=C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: C=CCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C24H28N2O5/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/h6,8,10,12-13,18H,1,7,9,11H2,2-5H3,(H,25,28)(H,26,27)/t18-/m0/s1
• InChIKey: KRFPGOCYSXMXTA-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264956
• PubChem CID: 6576799

CALCULATED PROPERTIES

• Acid pKa: 15.212435
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8737057
• LogD (pH = 7.4): 1.8757839
• Log P: 1.8758105
• Molar Refractivity: 122.2192 cm^3
• Polarizability: 45.576748 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds