Molecule

ID:134375

General Information
Structure
MolImage
Molecular Formula
C₅₉H₇₈N₁₆O₁₆S
Molecular Mass
1299.41322
Exact Mass
1298.5502415
Charge
0
InChI
InChI=1S/C59H78N16O16S/c1-92-21-19-42(70-58(91)47(30-77)75-56(89)43(71-50(83)38(60)29-76)23-33-13-15-36(78)16-14-33)54(87)69-41(17-18-48(79)80)53(86)74-46(25-35-27-63-31-67-35)57(90)72-44(22-32-8-3-2-4-9-32)55(88)68-40(12-7-20-64-59(61)62)52(85)73-45(51(84)66-28-49(81)82)24-34-26-65-39-11-6-5-10-37(34)39/h2-6,8-11,13-16,26-27,31,38,40-47,65,76-78H,7,12,17-25,28-30,60H2,1H3,(H,63,67)(H,66,84)(H,68,88)(H,69,87)(H,70,91)(H,71,83)(H,72,90)(H,73,85)(H,74,86)(H,75,89)(H,79,80)(H,81,82)(H4,61,62,64)
InChIKey
DIBOMWBTHPDGOJ-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O)Cc1c[nH]c2c1cccc2)CCCNC(=N)N)Cc1ccccc1)Cc1[nH]cnc1)CCC(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(CO)N)Cc1ccc(cc1)O)CO
Isomeric Smiles
CSCCC(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NCC(=O)O)NC(=O)C(CO)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CO)N
Calculated Properties
JChem
Acid pKa
3.1590471
H Acceptors
21
H Donor
20
LogD (pH = 5.5)
-9.120754
LogD (pH = 7.4)
-8.8665495
Log P
-8.820182
Molar Refractivity
340.5584
Polarizability
129.07088
Polar Surface Area
529.58
Rotatable Bonds
39
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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