Molecule

ID:2572

General Information
Structure
MolImage
Molecular Formula
C₂₉H₄₄O₈
Molecular Mass
520.65486
Exact Mass
520.30361837
Charge
0
InChI
InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19+,20+,22-,23-,24+,25+,26-,27-,29-/m0/s1
InChIKey
WPMGNXPRKGXGBO-AKNGRICVSA-N
Canonic Smiles
CO[C@@H]1/C=C/[C@H](C)[C@@H]2O[C@@](O)([C@H](C)C(=O)O[C@@H](CCCC[C@@H]1OC)c1ccccc1)[C@H]([C@@H]([C@H]2C)O)OC
Isomeric Smiles
CO[C@H]1CCCC[C@H](OC(=O)[C@@H](C)[C@]2(O)O[C@@H]([C@@H](C)/C=C/[C@H]1OC)[C@H](C)[C@@H](O)[C@@H]2OC)c1ccccc1
Calculated Properties
JChem
Acid pKa
10.601559
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
4.4940953
LogD (pH = 7.4)
4.493826
Log P
4.4940987
Molar Refractivity
139.9352
Polarizability
55.780777
Polar Surface Area
103.68
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.67
LOG S
-4.75
Solubility (Water)
9.16e-03 g/l
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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