Molecule

ID:131922

General Information
Structure
MolImage
Molecular Formula
C₃₇H₅₇N₉O₁₂
Molecular Mass
819.90158
Exact Mass
819.41266831
Charge
0
InChI
InChI=1S/C37H57N9O12/c1-5-19(4)30(35(55)44-29(18(2)3)37(57)58)45-34(54)26-7-6-14-46(26)36(56)25(15-20-8-10-21(48)11-9-20)43-33(53)24(16-28(40)50)42-32(52)23(12-13-27(39)49)41-31(51)22(38)17-47/h8-11,18-19,22-26,29-30,47-48H,5-7,12-17,38H2,1-4H3,(H2,39,49)(H2,40,50)(H,41,51)(H,42,52)(H,43,53)(H,44,55)(H,45,54)(H,57,58)
InChIKey
XMQYBJNICRKTBW-UHFFFAOYSA-N
Canonic Smiles
CCC(C(C(=O)NC(C(=O)O)C(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CO)N)CCC(=O)N)CC(=O)N)Cc1ccc(cc1)O)C
Isomeric Smiles
CCC(C)C(C(=O)NC(C(C)C)C(=O)O)NC(=O)C1CCCN1C(=O)C(Cc1ccc(cc1)O)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CO)N
Calculated Properties
JChem
Acid pKa
3.62926
H Acceptors
13
H Donor
11
LogD (pH = 5.5)
-5.870244
LogD (pH = 7.4)
-6.0822725
Log P
-5.8748384
Molar Refractivity
203.1768
Polarizability
79.94798
Polar Surface Area
355.77
Rotatable Bonds
23
Lipinski's Rule of Five
false
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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