Molecule

ID:1031

General Information
Structure
MolImage
Molecular Formula
C₂₄H₄₅NO₈
Molecular Mass
475.616
Exact Mass
475.31451741
Charge
0
InChI
InChI=1S/C20H34O5.C4H11NO3/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25;5-4(1-6,2-7)3-8/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25);6-8H,1-3,5H2/b7-4-,13-12+;/t15-,16+,17+,18-,19+;/m0./s1
InChIKey
IYGXEHDCSOYNKY-RZHHZEQLSA-N
Canonic Smiles
OCC(CO)(CO)N.CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O
Isomeric Smiles
O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)CCCCC)C/C=C\CCCC(=O)O.OCC(N)(CO)CO
Calculated Properties
JChem
Acid pKa
4.355294
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
1.4380769
LogD (pH = 7.4)
-0.31100234
Log P
2.6110544
Molar Refractivity
100.4707
Polarizability
38.732555
Polar Surface Area
97.99
Rotatable Bonds
15
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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