(Q27269597)

UNII-8562X82NET (English)

2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]tetrahydropyran-2-yl]sulfanylethyl 2-hydroxybenzoate

14 October 2016

stereoisomer of

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₄H₃₆N₂O₉S

1 reference

UNII-8562X82NET (English)

14 October 2016

canonical SMILES

CC(C(C1C(C(C(C(O1)SCCOC(=O)C2=CC=CC=C2O)O)O)O)NC(=O)C3CCCN3C)OC

1 reference

UNII-8562X82NET (English)

14 October 2016

isomeric SMILES

C[C@H]([C@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)SCCOC(=O)C2=CC=CC=C2O)O)O)O)NC(=O)[C@@H]3CCCN3C)OC

1 reference

UNII-8562X82NET (English)

InChI=1S/C24H36N2O9S/c1-13(33-3)17(25-22(31)15-8-6-10-26(15)2)21-19(29)18(28)20(30)24(35-21)36-12-11-34-23(32)14-7-4-5-9-16(14)27/h4-5,7,9,13,15,17-21,24,27-30H,6,8,10-12H2,1-3H3,(H,25,31)/t13-,15+,17-,18+,19-,20-,21-,24-/m1/s1

14 October 2016

Identifiers

InChI

1 reference

UNII-8562X82NET (English)

VMSQKUCYEMOKMM-PBZRRIJCSA-N

14 October 2016

InChIKey

1 reference

Global Substance Registration System

UNII-8562X82NET (English)

14 October 2016

1 reference

UNII

8562X82NET

celesticetin (English)

14 October 2016

1 reference

Celesticetin (English)

14 October 2016

1 reference

matched by identifier from

UNII-8562X82NET (English)

14 October 2016

2 references

inferred from InChIKey

InChIKey

VMSQKUCYEMOKMM-PBZRRIJCSA-N

1 reference

0 references

2 references

Global Substance Registration System

UNII

8562X82NET

celesticetin (English)