ethyl 4-oxo-3-(1,3-thiazol-4-yl)-7-{[(2R,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-4H-chromene-2-carboxylate

• ChemBase ID: 181086
• Molecular Formular: C29H29NO14S
• Molecular Mass: 647.60386
• Monoisotopic Mass: 647.13087561
• SMILES: c1(c(oc2c(c1=O)ccc(c2)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OCC)c1ncsc1
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1cscn1)O[C@H]1O[C@@H](COC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C29H29NO14S/c1-6-37-28(36)25-22(19-11-45-12-30-19)23(35)18-8-7-17(9-20(18)43-25)42-29-27(41-16(5)34)26(40-15(4)33)24(39-14(3)32)21(44-29)10-38-13(2)31/h7-9,11-12,21,24,26-27,29H,6,10H2,1-5H3/t21-,24-,26+,27-,29-/m0/s1
• InChIKey: SFBDPQSPXMSRAI-YAOHRGSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-3-(1,3-thiazol-4-yl)-7-{[(2R,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-3-(1,3-thiazol-4-yl)-7-{[(2R,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}chromene-2-carboxylate

Database IDs

• PubChem SID: 164236996
• PubChem CID: 16395125

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 1.9387412
• LogD (pH = 7.4): 1.9387416
• Log P: 1.9387416
• Molar Refractivity: 148.1309 cm^3
• Polarizability: 59.253826 Å^3
• Polar Surface Area: 189.15 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds