Molecule

ID:129424

General Information
Structure
MolImage
Molecular Formula
C₃₂H₄₆O₁₆
Molecular Mass
686.69804
Exact Mass
686.27858539
Charge
0
InChI
InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+/m0/s1
InChIKey
SBVBJPHMDABKJV-PGCJWIIOSA-N
Canonic Smiles
OC[C@H]1O[C@@H](OC[C@@H]([C@@H](Cc2ccc(c(c2)OC)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
Oc1c(OC)cc(C[C@H]([C@H](CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)Cc2cc(OC)c(O)cc2)CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)cc1
Calculated Properties
JChem
Acid pKa
9.958289
H Acceptors
16
H Donor
10
LogD (pH = 5.5)
-1.2088252
LogD (pH = 7.4)
-1.2100029
Log P
-1.2088102
Molar Refractivity
164.1136
Polarizability
65.77548
Polar Surface Area
257.68
Rotatable Bonds
15
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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