(2S,3R)-2-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamido)-3-methylpentanoic acid

• ChemBase ID: 219523
• Molecular Formular: C24H31NO7
• Molecular Mass: 445.50544
• Monoisotopic Mass: 445.21005234
• SMILES: c1(c2c(oc(=O)c1CC(=O)N[C@H](C(=O)O)[C@@H](CC)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C)C
• InChI: InChI=1S/C24H31NO7/c1-7-12(2)20(22(27)28)25-18(26)10-15-13(3)19-17(30-6)11-16-14(21(19)31-23(15)29)8-9-24(4,5)32-16/h11-12,20H,7-10H2,1-6H3,(H,25,26)(H,27,28)/t12-,20+/m1/s1
• InChIKey: QQTUUZPXDXTEBZ-ODXCJYRJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamido)-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3R)-2-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamido)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164275433
• PubChem CID: 16409425

CALCULATED PROPERTIES

• Acid pKa: 3.302574
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0840249
• LogD (pH = 7.4): -0.16111287
• Log P: 3.264443
• Molar Refractivity: 117.2421 cm^3
• Polarizability: 45.6524 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds