CHITOPENTAOSE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key SNRMXXMATSAYCF-PPHBKGJPSA-N
Smiles N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)[C@H](O)[C@H]4N)[C@H](O)[C@H]3N)[C@H](O)[C@H]2N)[C@@H]1O
InChI
InChI=1S/C30H57N5O21/c31-11-18(43)22(7(2-37)48-26(11)47)53-28-13(33)20(45)24(9(4-39)50-28)55-30-15(35)21(46)25(10(5-40)52-30)56-29-14(34)19(44)23(8(3-38)51-29)54-27-12(32)17(42)16(41)6(1-36)49-27/h6-30,36-47H,1-5,31-35H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26?,27+,28+,29+,30+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H57N5O21
Molecular Weight 823.79
AlogP -10.95
Hydrogen Bond Acceptor 26.0
Hydrogen Bond Donor 17.0
Number of Rotational Bond 13.0
Polar Surface Area 455.93
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 56.0

Cross References

Resources Reference
ChEMBL CHEMBL2289057
PubChem 14055040
CONTENTS