Molecule

ID:134308

General Information
Structure
MolImage
Molecular Formula
C₄₁H₇₀CaO₉
Molecular Mass
747.0671
Exact Mass
746.4645748
Charge
0
InChI
InChI=1S/C41H72O9.Ca/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42;/h11,13,24-33,36-37,39,42-43,45,48H,12,14-23H2,1-10H3,(H,46,47);/q;+2/p-2/b13-11+,34-24-;/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+;/m1./s1
InChIKey
WKRWUYKLUMMAKG-WYGBAUISSA-L
Canonic Smiles
C[C@@H](C[C@H](/C/1=C/C(=O)[C@@H](C)C[C@@H](C)C[C@@H](CCC(=O)O[Ca]O1)C)C)C/C=C/[C@H]([C@H]([C@H]([C@H](C[C@@H]1CC[C@@](O1)(C)[C@H]1CC[C@@](O1)(C)[C@H](O)C)O)C)O)C
Isomeric Smiles
C[C@@H]1CCC(=O)O[Ca]O/C(=C\C(=O)[C@H](C[C@H](C1)C)C)/[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@H]([C@@H](C)[C@H](C[C@@H]1CC[C@@](O1)(C)[C@H]1CC[C@@](O1)(C)[C@@H](C)O)O)O
Calculated Properties
JChem
Acid pKa
14.007372
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
5.6708
LogD (pH = 7.4)
5.6707997
Log P
5.6708
Molar Refractivity
198.3516
Polarizability
80.97051
Polar Surface Area
131.75
Rotatable Bonds
13
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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