Molecule

ID:4285

General Information
Structure
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Molecular Formula
C₃₇H₅₉N₇O₂₀
Molecular Mass
921.89926
Exact Mass
921.38148732
Charge
0
InChI
InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m0/s1
InChIKey
UPFMKPIBAIPLHT-RSJSDIDPSA-N
Canonic Smiles
OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C)CCC[C@H](C(=O)O)N)C)C)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
Isomeric Smiles
C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(=O)O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@H](NC(=O)C)[C@@H]2OC[C@@H](O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)C(=O)O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-15.23
LogD (pH = 5.5)
-12.21
Log P
-8.81
Rotatable Bonds
24
H Donor
13
H Acceptors
21
Lipinski's Rule of Five
false
Acid pKa
1.92
Polar Surface Area
419.36
Polarizability
88.31
Molar Refractivity
205.48
LOG S
-0.86
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
No Data Available
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Molecule Details
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References
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Bioactivity
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