Molecule

ID:105352

General Information
Structure
MolImage
Molecular Formula
C₄₅H₈₁N₁₃O₁₄S
Molecular Mass
1060.26834
Exact Mass
1059.57466534
Charge
0
InChI
InChI=1S/C45H81N13O14S/c1-9-24(5)36(43(69)50-21-35(63)52-29(17-23(3)4)40(66)55-28(45(71)72)14-16-73-8)58-44(70)37(25(6)10-2)57-38(64)26(7)51-34(62)20-49-39(65)27(13-11-12-15-46)54-41(67)30(18-32(48)60)56-42(68)31(22-59)53-33(61)19-47/h23-31,36-37,59H,9-22,46-47H2,1-8H3,(H2,48,60)(H,49,65)(H,50,69)(H,51,62)(H,52,63)(H,53,61)(H,54,67)(H,55,66)(H,56,68)(H,57,64)(H,58,70)(H,71,72)
InChIKey
WIHBNMPFWRHGDF-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CCSC)CC(C)C)C(CC)C)C(CC)C)C)NC(=O)C(NC(=O)C(NC(=O)CN)CO)CC(=O)N
Isomeric Smiles
CCC(C)C(NC(=O)C(NC(=O)C(C)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)CN)C(C)CC)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.652505
H Acceptors
16
H Donor
15
LogD (pH = 5.5)
-10.234894
LogD (pH = 7.4)
-8.541991
Log P
-8.024036
Molar Refractivity
264.6586
Polarizability
104.54421
Polar Surface Area
443.66
Rotatable Bonds
37
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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