Molecule
ID:119202
General Information
Molecular Formula
C₂₈H₃₄O₁₅
Molecular Mass
610.56056
Exact Mass
610.18977039
Charge
0
InChI
InChI=1S/C28H34O15/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/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10?,17-,19?,21?,22?,23?,24?,25?,26?,27?,28?/m0/s1
InChIKey
QUQPHWDTPGMPEX-SGHBVPQBSA-N
Canonic Smiles
COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O
Isomeric Smiles
c12C(=O)C[C@H](Oc1cc(OC1C(C(C(C(O1)COC1C(C(C(C(O1)C)O)O)O)O)O)O)cc2O)c1cc(c(cc1)OC)O
Calculated Properties
JChem
Acid pKa
9.513047
H Acceptors
15
H Donor
8
LogD (pH = 5.5)
-0.31459883
LogD (pH = 7.4)
-0.31787366
Log P
-0.314557
Molar Refractivity
140.767
Polarizability
56.677265
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
No Data Available
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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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