Molecule

ID:136538

General Information
Structure
MolImage
Molecular Formula
C₂₅H₄₁NO₆
Molecular Mass
451.59614
Exact Mass
451.29338804
Charge
0
InChI
InChI=1S/C25H41NO6/c1-24-9-7-15(27)11-14(24)12-20(29)23-17-4-3-16(25(17,2)10-8-18(23)24)19(28)5-6-21(30)26-13-22(31)32/h14-20,23,27-29H,3-13H2,1-2H3,(H,26,30)(H,31,32)/t14-,15+,16+,17-,18-,19+,20+,23-,24-,25+/m0/s1
InChIKey
XILGPPBPXPUXQG-DHSWEXDWSA-N
Canonic Smiles
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)O)O)C)O)C
Isomeric Smiles
C1C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H](C[C@@H]2C[C@@H]1O)O)CC[C@@H]4[C@@H](CCC(=O)NCC(=O)O)O)C)C
Calculated Properties
JChem
Acid pKa
3.5745497
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-0.9077065
LogD (pH = 7.4)
-2.3395293
Log P
1.0122384
Molar Refractivity
119.1212
Polarizability
47.491936
Polar Surface Area
127.09
Rotatable Bonds
6
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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