N-[(10S)-14-(benzylamino)-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: 201186
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: c12c(cc(=O)c(cc2)NCc2ccccc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1cc2CC[C@@H](c3c(c2c(c1OC)OC)ccc(c(=O)c3)NCc1ccccc1)NC(=O)C
• InChI: InChI=1S/C28H30N2O5/c1-17(31)30-22-12-10-19-14-25(33-2)27(34-3)28(35-4)26(19)20-11-13-23(24(32)15-21(20)22)29-16-18-8-6-5-7-9-18/h5-9,11,13-15,22H,10,12,16H2,1-4H3,(H,29,32)(H,30,31)/t22-/m0/s1
• InChIKey: PDIUZPBNLUNFFJ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-(benzylamino)-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-(benzylamino)-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: 164257096
• PubChem CID: 84072

CALCULATED PROPERTIES

• Acid pKa: 15.140752
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.866748
• LogD (pH = 7.4): 2.869005
• Log P: 2.8690338
• Molar Refractivity: 137.6691 cm^3
• Polarizability: 51.72098 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