N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

• ChemBase ID: 220516
• Molecular Formular: C23H31NO6S
• Molecular Mass: 449.56034
• Monoisotopic Mass: 449.18720872
• SMILES: c1(c2c(oc(=O)c1CC(=O)N[C@@H](CCSC)CO)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: CSCC[C@H](NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C)CO
• InChI: InChI=1S/C23H31NO6S/c1-13-16(10-19(26)24-14(12-25)7-9-31-5)22(27)29-21-15-6-8-23(2,3)30-17(15)11-18(28-4)20(13)21/h11,14,25H,6-10,12H2,1-5H3,(H,24,26)/t14-/m0/s1
• InChIKey: IKBVPIYXELGFRC-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164276426
• PubChem CID: 17572317

CALCULATED PROPERTIES

• Acid pKa: 14.430345
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2635326
• LogD (pH = 7.4): 2.2635326
• Log P: 2.2635329
• Molar Refractivity: 120.8668 cm^3
• Polarizability: 46.950718 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds