Molecule

ID:110893

General Information
Structure
MolImage
Molecular Formula
C₈₈H₉₂O₃₄
Molecular Mass
1693.65168
Exact Mass
1692.54700002
Charge
0
InChI
InChI=1S/2C22H24O9.2C22H22O8/c2*1-27-16-4-10(5-17(28-2)21(16)29-3)18-11-6-14-15(31-9-30-14)7-12(11)20(24)13(8-23)19(18)22(25)26;2*1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h2*4-7,13,18-20,23-24H,8-9H2,1-3H3,(H,25,26);2*4-7,13,18-20,23H,8-9H2,1-3H3
InChIKey
KOUZYZCESNTXJO-UHFFFAOYSA-N
Canonic Smiles
OCC1C(C(=O)O)C(c2cc(OC)c(c(c2)OC)OC)c2c(C1O)cc1c(c2)OCO1.OCC1C(C(=O)O)C(c2cc(OC)c(c(c2)OC)OC)c2c(C1O)cc1c(c2)OCO1.COc1c(OC)cc(cc1OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O.COc1c(OC)cc(cc1OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O
Isomeric Smiles
COc1cc(cc(OC)c1OC)C1C2C(COC2=O)C(O)c2cc3c(OCO3)cc12.COc1cc(cc(OC)c1OC)C1C2C(COC2=O)C(O)c2cc3c(OCO3)cc12.COc1cc(cc(OC)c1OC)C1C(C(CO)C(O)c2cc3c(OCO3)cc12)C(=O)O.COc1cc(cc(OC)c1OC)C1C(C(CO)C(O)c2cc3c(OCO3)cc12)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5599616
H Acceptors
9
H Donor
3
LogD (pH = 5.5)
-0.97563237
LogD (pH = 7.4)
-2.3982692
Log P
0.9583272
Molar Refractivity
107.3972
Polarizability
42.137493
Polar Surface Area
123.91
Rotatable Bonds
20
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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