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

• ChemBase ID: 218696
• Molecular Formular: C24H33NO6S
• Molecular Mass: 463.58692
• Monoisotopic Mass: 463.20285878
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@@H](CCSC)CO)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: CSCC[C@H](NC(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C)CO
• InChI: InChI=1S/C24H33NO6S/c1-14-16(6-7-20(27)25-15(13-26)9-11-32-5)23(28)30-22-17-8-10-24(2,3)31-18(17)12-19(29-4)21(14)22/h12,15,26H,6-11,13H2,1-5H3,(H,25,27)/t15-/m0/s1
• InChIKey: VLXPWPGFWVZHDH-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274606
• PubChem CID: 16408648

CALCULATED PROPERTIES

• Acid pKa: 14.733197
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7081003
• LogD (pH = 7.4): 2.7081015
• Log P: 2.7081015
• Molar Refractivity: 125.4678 cm^3
• Polarizability: 48.786556 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds