Molecule

ID:108255

General Information
Structure
MolImage
Molecular Formula
C₂₄H₄₂CaO₂₄
Molecular Mass
754.65388
Exact Mass
754.1691932
Charge
0
InChI
InChI=1S/2C12H22O12.Ca/c2*13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;/h2*3-10,12-20H,1-2H2,(H,21,22);/q;;+2/p-2
InChIKey
RHEMCSSAABKPLI-UHFFFAOYSA-L
Canonic Smiles
OCC(C(C(C(C(=O)[O-])O)O)OC1OC(CO)C(C(C1O)O)O)O.OCC(C(C(C(C(=O)[O-])O)O)OC1OC(CO)C(C(C1O)O)O)O.[Ca+2]
Isomeric Smiles
[Ca+2].OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(=O)[O-].OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.2613704
H Acceptors
12
H Donor
8
LogD (pH = 5.5)
-7.400029
LogD (pH = 7.4)
-8.614589
Log P
-5.18058
Molar Refractivity
81.5214
Polarizability
29.511639
Polar Surface Area
220.43
Rotatable Bonds
16
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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