Molecule

ID:6121

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₈O₅
Molecular Mass
418.56622
Exact Mass
418.27192432
Charge
0
InChI
InChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21-,24-,25+/m0/s1
InChIKey
UVTGFMKBPVLATL-DSOJQRAMSA-N
Canonic Smiles
O=C(O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C)CCC(=O)O
Isomeric Smiles
C1C[C@H](OC(=O)CCC(=O)O)C[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1C(=O)C)C
Calculated Properties
JChem
Acid pKa
4.110753
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.8494415
LogD (pH = 7.4)
1.1607773
Log P
4.252926
Molar Refractivity
112.9515
Polarizability
45.22449
Polar Surface Area
80.67
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.37
LOG S
-5.38
Solubility (Water)
1.75e-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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