Molecule

ID:3981

General Information
Structure
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Molecular Formula
C₂₉H₄₆N₆O₉S
Molecular Mass
654.77534
Exact Mass
654.30469808
Charge
0
InChI
InChI=1S/C29H46N6O9S/c1-3-17(2)25(34-27(39)24(37)14-18-6-9-20(36)10-7-18)28(40)35-22-16-21(44-45(41,42)43)11-8-19(22)15-23(35)26(38)32-12-4-5-13-33-29(30)31/h6-7,9-10,17,19,21-25,36-37H,3-5,8,11-16H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)(H,41,42,43)/t17-,19-,21+,22+,23-,24-,25+/m0/s1
InChIKey
WZVRXEOKWMIDDV-FEUXNLHUSA-N
Canonic Smiles
CC[C@@H]([C@H](C(=O)N1[C@@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCCCNC(=N)N)OS(=O)(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)O)C
Isomeric Smiles
CC[C@H](C)[C@@H](NC(=O)[C@@H](O)Cc1ccc(O)cc1)C(=O)N1[C@@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCCCNC(=N)N)OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-1.7406576
H Acceptors
11
H Donor
8
LogD (pH = 5.5)
-0.23559049
LogD (pH = 7.4)
-0.23896277
Log P
-0.23555674
Molar Refractivity
174.0444
Polarizability
64.59699
Polar Surface Area
244.47
Rotatable Bonds
15
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.63
LOG S
-3.68
Solubility (Water)
1.36e-01 g/l
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
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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