Molecule

ID:125604

General Information
Structure
MolImage
Molecular Formula
C₃₄H₆₀N₁₄O₁₂S
Molecular Mass
888.9918
Exact Mass
888.42358443
Charge
0
InChI
InChI=1S/C34H60N14O12S/c1-17(49)43-20(8-11-25(51)52)29(57)47-22(9-12-26(53)54)31(59)48-23(13-16-61-2)32(60)46-21(7-10-24(35)50)30(58)45-19(6-4-15-42-34(39)40)28(56)44-18(27(36)55)5-3-14-41-33(37)38/h18-23H,3-16H2,1-2H3,(H2,35,50)(H2,36,55)(H,43,49)(H,44,56)(H,45,58)(H,46,60)(H,47,57)(H,48,59)(H,51,52)(H,53,54)(H4,37,38,41)(H4,39,40,42)/t18-,19-,20-,21-,22-,23-/m0/s1
InChIKey
RJZNPROJTJSYLC-LLINQDLYSA-N
Canonic Smiles
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCC(=O)O)CCC(=O)O
Isomeric Smiles
CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N
Calculated Properties
JChem
Acid pKa
-1.332216
H Acceptors
18
H Donor
16
LogD (pH = 5.5)
-10.586093
LogD (pH = 7.4)
-10.57488
Log P
-10.574873
Molar Refractivity
236.384
Polarizability
83.6632
Polar Surface Area
459.18
Rotatable Bonds
32
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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