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

• ChemBase ID: 188786
• Molecular Formular: C27H31NO11
• Molecular Mass: 545.53514
• Monoisotopic Mass: 545.18971082
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1cc2oc(=O)c3c(c2cc1)CCCC3)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2c3CCCC2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C27H31NO11/c1-13(29)28-23-25(36-16(4)32)24(35-15(3)31)22(12-34-14(2)30)39-27(23)37-17-9-10-19-18-7-5-6-8-20(18)26(33)38-21(19)11-17/h9-11,22-25,27H,5-8,12H2,1-4H3,(H,28,29)/t22-,23-,24-,25-,27-/m1/s1
• InChIKey: KFBDAOUCKDPYAP-CXTGUETESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244696
• PubChem CID: 16397189

CALCULATED PROPERTIES

• Acid pKa: 11.93026
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3674234
• LogD (pH = 7.4): 1.3674124
• Log P: 1.3674238
• Molar Refractivity: 130.2686 cm^3
• Polarizability: 52.4793 Å^3
• Polar Surface Area: 152.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds