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

• ChemBase ID: 220435
• Molecular Formular: C25H32N2O7
• Molecular Mass: 472.53078
• Monoisotopic Mass: 472.22095137
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)C
• InChI: InChI=1S/C25H32N2O7/c1-6-13(2)22(23(30)31)27-21(29)12-26-20(28)10-17-14(3)16-9-15-7-8-25(4,5)34-18(15)11-19(16)33-24(17)32/h9,11,13,22H,6-8,10,12H2,1-5H3,(H,26,28)(H,27,29)(H,30,31)/t13-,22+/m1/s1
• InChIKey: SBBGGEJOEOUKLS-DMZKTXOQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276345
• PubChem CID: 17572245

CALCULATED PROPERTIES

• Acid pKa: 3.8737922
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6858652
• LogD (pH = 7.4): -0.9101057
• Log P: 2.3168309
• Molar Refractivity: 123.5824 cm^3
• Polarizability: 48.039608 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds