Molecule

ID:128215

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₂O₅
Molecular Mass
400.50788
Exact Mass
400.22497412
Charge
0
InChI
InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16?,17?,18+,19+,21+,22+,23-,24+/m0/s1
InChIKey
JMNQTHQLNRILMH-VIIGBXEJSA-N
Canonic Smiles
O[C@H]1CC[C@]2([C@](C1)(O)CCC1C2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)C
Isomeric Smiles
C[C@]12CC[C@@H](C[C@]1(CCC1C2CC[C@]2([C@@]31[C@H](O3)C[C@@H]2c1coc(=O)cc1)C)O)O
Calculated Properties
JChem
Acid pKa
14.223748
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1314676
LogD (pH = 7.4)
2.1314676
Log P
2.1314676
Molar Refractivity
107.8246
Polarizability
42.791203
Polar Surface Area
79.29
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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