[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({6-oxo-6H,7H,8H,9H,10H,11H-cyclohepta[c]chromen-3-yl}oxy)oxan-2-yl]methyl acetate

• ChemBase ID: 200786
• Molecular Formular: C28H32O12
• Molecular Mass: 560.54648
• Monoisotopic Mass: 560.18937646
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@@H]1Oc1cc2oc(=O)c3c(c2cc1)CCCCC3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@H](Oc2ccc3c(c2)oc(=O)c2c3CCCCC2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C28H32O12/c1-14(29)34-13-23-24(35-15(2)30)25(36-16(3)31)26(37-17(4)32)28(40-23)38-18-10-11-20-19-8-6-5-7-9-21(19)27(33)39-22(20)12-18/h10-12,23-26,28H,5-9,13H2,1-4H3/t23-,24-,25+,26-,28+/m1/s1
• InChIKey: GZYJQIYKODJQNJ-CBNWRBMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({6-oxo-6H,7H,8H,9H,10H,11H-cyclohepta[c]chromen-3-yl}oxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({6-oxo-7H,8H,9H,10H,11H-cyclohepta[c]chromen-3-yl}oxy)oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164256696
• PubChem CID: 16399710

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.541153
• LogD (pH = 7.4): 2.541153
• Log P: 2.541153
• Molar Refractivity: 132.9198 cm^3
• Polarizability: 53.886673 Å^3
• Polar Surface Area: 149.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds