Molecule

ID:133758

General Information
Structure
MolImage
Molecular Formula
C₅₈H₁₁₅N₁₆Na₅O₂₈S₅
Molecular Mass
1759.89795
Exact Mass
1758.61587353
Charge
0
InChI
InChI=1S/C53H100N16O13.5CH4O3S.5Na/c1-9-30(6)12-10-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-28(2)3)67-51(80)40(27-29(4)5)66-46(75)35(16-22-56)61-47(38)76;5*1-5(2,3)4;;;;;/h28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77);5*1H3,(H,2,3,4);;;;;/q;;;;;;5*+1/p-5/t30?,31-,32-,33+,34-,35+,36+,37+,38+,39+,40-,42+,43+;;;;;;;;;;/m1........../s1
InChIKey
WSDSONZFNWDYGZ-BKFDUBCBSA-I
Canonic Smiles
[O-]S(=O)(=O)C.[O-]S(=O)(=O)C.[O-]S(=O)(=O)C.[O-]S(=O)(=O)C.[O-]S(=O)(=O)C.NCC[C@@H](C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)[C@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)CCCCC(CC)C)CCN.[Na+].[Na+].[Na+].[Na+].[Na+]
Isomeric Smiles
CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)[C@@H](C)O.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
11.570662
H Acceptors
18
H Donor
18
LogD (pH = 5.5)
-22.614998
LogD (pH = 7.4)
-18.120953
Log P
-7.6513867
Molar Refractivity
302.2701
Polarizability
120.02434
Polar Surface Area
490.66
Rotatable Bonds
29
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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