Molecule

ID:3434

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₈O₆
Molecular Mass
422.55492
Exact Mass
422.26683894
Charge
0
InChI
InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
InChIKey
QLJODMDSTUBWDW-BXMDZJJMSA-N
Canonic Smiles
CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@H](C[C@H](CC(=O)O)O)O)[C@H](C=C2)C)C
Isomeric Smiles
OC(=O)C[C@H](O)C[C@H](O)CC[C@@H]1[C@@H]2C(=C[C@@H](C[C@@H]2OC(=O)[C@H](CC)C)C)C=C[C@@H]1C
Calculated Properties
JChem
Acid pKa
4.212299
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.9306631
LogD (pH = 7.4)
0.21266527
Log P
3.2377157
Molar Refractivity
116.6746
Polarizability
45.526173
Polar Surface Area
104.06
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.74
LOG S
-3.82
Solubility (Water)
6.41e-02 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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