(2S)-3-phenyl-2-[(2S)-3-phenyl-2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)propanamido]propanoic acid

• ChemBase ID: 217489
• Molecular Formular: C35H36N2O7
• Molecular Mass: 596.66954
• Monoisotopic Mass: 596.2522515
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C35H36N2O7/c1-21-25-18-24-14-15-35(2,3)44-29(24)20-30(25)43-34(42)26(21)19-31(38)36-27(16-22-10-6-4-7-11-22)32(39)37-28(33(40)41)17-23-12-8-5-9-13-23/h4-13,18,20,27-28H,14-17,19H2,1-3H3,(H,36,38)(H,37,39)(H,40,41)/t27-,28-/m0/s1
• InChIKey: OTCSFWSYJGEMPL-NSOVKSMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-[(2S)-3-phenyl-2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)propanamido]propanoic acid
• IUPAC Traditional name: (2S)-3-phenyl-2-[(2S)-3-phenyl-2-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamido)propanamido]propanoic acid

Database IDs

• PubChem SID: 164273399
• PubChem CID: 16407509

CALCULATED PROPERTIES

• Acid pKa: 3.8995328
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.260038
• LogD (pH = 7.4): 1.6523463
• Log P: 4.8661838
• Molar Refractivity: 163.7177 cm^3
• Polarizability: 63.476677 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds