methyl (2S)-2-({6-[(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}formamido)-4-(methylsulfanyl)butanoate

• ChemBase ID: 199549
• Molecular Formular: C27H29NO12S
• Molecular Mass: 591.58366
• Monoisotopic Mass: 591.14104637
• SMILES: C1(OC(C(C(C1O)O)O)Oc1c(c(c2c(=O)cc(oc2c1)c1ccccc1)O)O)C(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)C1OC(Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)C(C(C1O)O)O
• InChI: InChI=1S/C27H29NO12S/c1-37-26(36)13(8-9-41-2)28-25(35)24-22(33)21(32)23(34)27(40-24)39-17-11-16-18(20(31)19(17)30)14(29)10-15(38-16)12-6-4-3-5-7-12/h3-7,10-11,13,21-24,27,30-34H,8-9H2,1-2H3,(H,28,35)/t13-,21?,22?,23?,24?,27?/m0/s1
• InChIKey: OVFPMQHQVREOIF-YTZJLIATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({6-[(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}formamido)-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-({6-[(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}formamido)-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164255459
• PubChem CID: 16399424

CALCULATED PROPERTIES

• Acid pKa: 8.708871
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): 1.019433
• LogD (pH = 7.4): 0.9990716
• Log P: 1.019699
• Molar Refractivity: 144.0809 cm^3
• Polarizability: 56.35659 Å^3
• Polar Surface Area: 201.31 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds