Molecule

ID:133087

General Information
Structure
MolImage
Molecular Formula
C₄₅H₇₄N₁₂O₁₂
Molecular Mass
975.14226
Exact Mass
974.55491587
Charge
0
InChI
InChI=1S/C43H68N12O9.C2H4O2.H2O/c1-7-24(5)34(40(61)51-31(20-27-21-47-22-49-27)41(62)55-18-10-12-32(55)38(59)54-35(42(63)64)25(6)8-2)53-37(58)30(19-26-13-15-28(56)16-14-26)50-39(60)33(23(3)4)52-36(57)29(44)11-9-17-48-43(45)46;1-2(3)4;/h13-16,21-25,29-35,56H,7-12,17-20,44H2,1-6H3,(H,47,49)(H,50,60)(H,51,61)(H,52,57)(H,53,58)(H,54,59)(H,63,64)(H4,45,46,48);1H3,(H,3,4);1H2/t24-,25-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1
InChIKey
YXASJLHKVNKIRW-ZPJCNHGSSA-N
Canonic Smiles
CC(=O)O.CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@H](CC)C)C(=O)O)Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)N)C.O
Isomeric Smiles
CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)N.CC(=O)O.O
Calculated Properties
JChem
Acid pKa
3.4902983
H Acceptors
14
H Donor
12
LogD (pH = 5.5)
-4.5971746
LogD (pH = 7.4)
-2.1852107
Log P
-1.7526957
Molar Refractivity
245.1813
Polarizability
91.67997
Polar Surface Area
339.94
Rotatable Bonds
25
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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