Molecule

ID:133878

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₃NO₇
Molecular Mass
435.51062
Exact Mass
435.2257024
Charge
0
InChI
InChI=1S/C23H33NO7/c1-21-7-5-14(24-31-12-19(28)29)9-13(21)3-4-15-16-6-8-23(30,18(27)11-25)22(16,2)10-17(26)20(15)21/h9,15-17,20,25-26,30H,3-8,10-12H2,1-2H3,(H,28,29)/b24-14+/t15-,16-,17-,20+,21-,22-,23-/m0/s1
InChIKey
WXAWNCDYPXVODT-ZAKIEOBNSA-N
Canonic Smiles
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=C/C(=N/OCC(=O)O)/CC[C@]12C
Isomeric Smiles
C[C@]12CC/C(=N\OCC(=O)O)/C=C1CC[C@@H]1[C@@H]2[C@H](C[C@]2([C@H]1CC[C@@]2(C(=O)CO)O)C)O
Calculated Properties
JChem
Acid pKa
4.015772
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-0.49608052
LogD (pH = 7.4)
-2.0872784
Log P
0.6524881
Molar Refractivity
111.7886
Polarizability
43.901875
Polar Surface Area
136.65
Rotatable Bonds
5
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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