Molecule

ID:73090

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₄O₁₅
Molecular Mass
610.56056
Exact Mass
610.18977039
Charge
0
InChI
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-14-6-15(31)20-16(32)8-17(41-18(20)7-14)11-3-12(30)5-13(4-11)38-2/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
InChIKey
TWAZWVPPDIUVOD-UZRWAPQLSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2cc(O)cc(c2)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
Isomeric Smiles
c1c(cc2c(c1O)C(=O)C[C@H](O2)c1cc(cc(c1)O)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)CO
Calculated Properties
JChem
Acid pKa
9.203239
H Acceptors
15
H Donor
8
LogD (pH = 5.5)
-0.31464243
LogD (pH = 7.4)
-0.32130903
Log P
-0.314557
Molar Refractivity
140.767
Polarizability
56.675926
Polar Surface Area
234.29
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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