Molecule

ID:953

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₉N₇O₁₂
Molecular Mass
581.57406
Exact Mass
581.26566972
Charge
0
InChI
InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
InChIKey
UCSJYZPVAKXKNQ-HZYVHMACSA-N
Canonic Smiles
OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)C=O)C)[C@H]([C@@H]([C@H]1O)O)NC
Isomeric Smiles
[C@@H]1([C@@H]([C@H]([C@@H](O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@@]1(C=O)O)O[C@@H]1[C@H]([C@H](O)[C@H]([C@H](O)[C@H]1O)NC(=N)N)NC(=N)N)CO)O)O)NC
Calculated Properties
JChem
LogD (pH = 7.4)
-12.08
LogD (pH = 5.5)
-13.98
Log P
-7.19
Rotatable Bonds
9
H Donor
14
H Acceptors
19
Lipinski's Rule of Five
false
Acid pKa
10.82
Polar Surface Area
331.43
Polarizability
55.87
Molar Refractivity
149.47
LOG S
-0.38
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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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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