Molecule

ID:131849

General Information
Structure
MolImage
Molecular Formula
C₂₆H₄₅NO₆
Molecular Mass
467.6386
Exact Mass
467.32468817
Charge
0
InChI
InChI=1S/C26H43NO5.H2O/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3;/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);1H2/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-;/m1./s1
InChIKey
DLOTUJUSJVIXDW-YEUHZSMFSA-N
Canonic Smiles
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)O)C)C)C.O
Isomeric Smiles
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]1[C@H]2CC[C@H]2[C@@]1(CC[C@H](C2)O)C)O)C.O
Calculated Properties
JChem
Acid pKa
3.7733188
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
0.95795584
LogD (pH = 7.4)
-0.58847976
Log P
2.685976
Molar Refractivity
122.0003
Polarizability
48.680336
Polar Surface Area
106.86
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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