Molecule

ID:2385

General Information
Structure
Molecular Formula
C₂₄H₄₀O₅
Molecular Mass
408.5714
Exact Mass
408.28757438
Charge
0
InChI
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChIKey
BHQCQFFYRZLCQQ-OELDTZBJSA-N
Canonic Smiles
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C
Isomeric Smiles
C1C[C@@H](O)C[C@H]2C[C@@H](O)[C@@H]3[C@@H]([C@@]12C)C[C@H](O)[C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.4750123
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
1.4196734
LogD (pH = 7.4)
-0.346591
Log P
2.4824944
Molar Refractivity
110.7893
Polarizability
44.403893
Polar Surface Area
97.99
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.26
LOG S
-3.74
Solubility (Water)
7.38e-02 g/l
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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