(2S)-N-(3-hydroxypropyl)-4-methyl-2-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]pentanamide

• ChemBase ID: 218243
• Molecular Formular: C27H38N2O7
• Molecular Mass: 502.59982
• Monoisotopic Mass: 502.26790157
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N[C@H](C(=O)NCCCO)CC(C)C)OC(CC1)(C)C
• Canonical SMILES: OCCCNC(=O)[C@@H](NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)CC(C)C
• InChI: InChI=1S/C27H38N2O7/c1-15(2)12-19(25(32)28-10-7-11-30)29-22(31)14-34-21-13-20-18(8-9-27(5,6)36-20)24-23(21)16(3)17(4)26(33)35-24/h13,15,19,30H,7-12,14H2,1-6H3,(H,28,32)(H,29,31)/t19-/m0/s1
• InChIKey: BUHGESUQWHDKQF-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-hydroxypropyl)-4-methyl-2-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]pentanamide
• IUPAC Traditional name: (2S)-N-(3-hydroxypropyl)-4-methyl-2-[2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]pentanamide

Database IDs

• PubChem SID: 164274153
• PubChem CID: 16408218

CALCULATED PROPERTIES

• Acid pKa: 12.12907
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.3267367
• LogD (pH = 7.4): 2.3267295
• Log P: 2.3267367
• Molar Refractivity: 135.0139 cm^3
• Polarizability: 52.48001 Å^3
• Polar Surface Area: 123.19 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds