Molecule
ID:119608
General Information
Molecular Formula
C₂₈H₃₂O₁₅
Molecular Mass
608.54468
Exact Mass
608.17412032
Charge
0
InChI
InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25-,26-,27-,28-/m1/s1
InChIKey
GZSOSUNBTXMUFQ-CFTHMCTFSA-N
Canonic Smiles
COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@@H](CO[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O
Isomeric Smiles
c12c(=O)cc(oc1cc(O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)O)O)O)O)O)O)cc2O)c1cc(c(cc1)OC)O
Calculated Properties
JChem
Acid pKa
8.475596
H Acceptors
15
H Donor
8
LogD (pH = 5.5)
-0.4434314
LogD (pH = 7.4)
-0.47794226
Log P
-0.4429759
Molar Refractivity
142.3911
Polarizability
56.485394
Polar Surface Area
234.29
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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