Molecule

ID:72963

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₆O₁₅
Molecular Mass
612.57644
Exact Mass
612.20542045
Charge
0
InChI
InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
InChIKey
ITVGXXMINPYUHD-CUVHLRMHSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(c(c2)O)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(cc(c(c1O)C(=O)CCc1cc(c(cc1)OC)O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@H]1[C@H](O)[C@@H]([C@H]([C@@H](O1)C)O)O)O)O)CO
Calculated Properties
JChem
Acid pKa
9.56446
H Acceptors
15
H Donor
9
LogD (pH = 5.5)
0.74583834
LogD (pH = 7.4)
0.74292827
Log P
0.7458755
Molar Refractivity
143.1845
Polarizability
57.317883
Polar Surface Area
245.29
Rotatable Bonds
10
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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