[(2R,3R,4S,6S)-6-[(1-acetyl-1H-indol-3-yl)oxy]-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate

• ChemBase ID: 159471
• Molecular Formular: C24H27NO11
• Molecular Mass: 505.47128
• Monoisotopic Mass: 505.15841069
• SMILES: [C@@H]1([C@@H](C([C@@H](O[C@H]1COC(=O)C)Oc1c2c(cccc2)n(c1)C(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](Oc2cn(c3c2cccc3)C(=O)C)C([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H27NO11/c1-12(26)25-10-19(17-8-6-7-9-18(17)25)35-24-23(34-16(5)30)22(33-15(4)29)21(32-14(3)28)20(36-24)11-31-13(2)27/h6-10,20-24H,11H2,1-5H3/t20-,21-,22+,23?,24-/m1/s1
• InChIKey: FCZMTVYNFKUPIF-HJQSFINYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,6S)-6-[(1-acetyl-1H-indol-3-yl)oxy]-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,6S)-6-[(1-acetylindol-3-yl)oxy]-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
• Synonyms: 1-Acetyl-3-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]-1H-indole; 1-Acetyl-3-(β-D-glucopyranosyloxy)indole Tetraacetate; NSC 407310; 1-Acetyl-3-O-tetra-acetyl-β-glucosidoxyindole

Database IDs

• CAS Number: 7497-97-4
• PubChem SID: 162253606
• PubChem CID: 71312997

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.58468515
• LogD (pH = 7.4): 0.58468515
• Log P: 0.58468515
• Molar Refractivity: 117.1461 cm^3
• Polarizability: 48.92823 Å^3
• Polar Surface Area: 145.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale-Yellow Crystals