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

• ChemBase ID: 199352
• Molecular Formular: C29H34O12
• Molecular Mass: 574.57306
• Monoisotopic Mass: 574.20502653
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@@H]1Oc1c(c2oc(=O)c3c(c2cc1)CCCCC3)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@H](Oc2ccc3c(c2C)oc(=O)c2c3CCCCC2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C29H34O12/c1-14-22(12-11-20-19-9-7-6-8-10-21(19)28(34)41-24(14)20)39-29-27(38-18(5)33)26(37-17(4)32)25(36-16(3)31)23(40-29)13-35-15(2)30/h11-12,23,25-27,29H,6-10,13H2,1-5H3/t23-,25-,26+,27-,29+/m1/s1
• InChIKey: JELIPEDUSHCZAP-LILOYGOGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255262
• PubChem CID: 16399383

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.0545745
• LogD (pH = 7.4): 3.0545745
• Log P: 3.0545745
• Molar Refractivity: 137.961 cm^3
• Polarizability: 55.64052 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