Molecule

ID:102523

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₂O₆
Molecular Mass
404.49658
Exact Mass
404.21988874
Charge
0
InChI
InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16?,17?,18-,20?,21-,22-,23-/m0/s1
InChIKey
ALEXXDVDDISNDU-KPYZGQEZSA-N
Canonic Smiles
CC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)C[C@H](O)C1C2CCC2=CC(=O)CC[C@]12C
Isomeric Smiles
CC(=O)OCC(=O)[C@]1(CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@H](C[C@]12C)O)O
Calculated Properties
JChem
Acid pKa
12.61023
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.7162918
LogD (pH = 7.4)
1.7162892
Log P
1.7162919
Molar Refractivity
106.5515
Polarizability
42.130913
Polar Surface Area
100.9
Rotatable Bonds
4
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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