(2R)-N-(3-hydroxypropyl)-4-methyl-2-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)pentanamide

• ChemBase ID: 216210
• Molecular Formular: C26H34N2O6
• Molecular Mass: 470.55796
• Monoisotopic Mass: 470.24168682
• SMILES: c1(c2c3oc(c(c3c(cc2oc(=O)c1CC(=O)N[C@@H](C(=O)NCCCO)CC(C)C)C)C)C)C
• Canonical SMILES: OCCCNC(=O)[C@H](NC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)CC(C)C
• InChI: InChI=1S/C26H34N2O6/c1-13(2)10-19(25(31)27-8-7-9-29)28-21(30)12-18-16(5)23-20(34-26(18)32)11-14(3)22-15(4)17(6)33-24(22)23/h11,13,19,29H,7-10,12H2,1-6H3,(H,27,31)(H,28,30)/t19-/m1/s1
• InChIKey: AFXNEIWDAWZQNW-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-(3-hydroxypropyl)-4-methyl-2-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)pentanamide
• IUPAC Traditional name: (2R)-N-(3-hydroxypropyl)-4-methyl-2-(2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)pentanamide

Database IDs

• PubChem SID: 164272120
• PubChem CID: 16406636

CALCULATED PROPERTIES

• Acid pKa: 12.500132
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4923413
• LogD (pH = 7.4): 2.4923384
• Log P: 2.4923415
• Molar Refractivity: 129.3749 cm^3
• Polarizability: 50.51196 Å^3
• Polar Surface Area: 117.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds