9-(((2E)-4-((2S,3R,4R,5S)-5-(2-chloro-3,5-dihydroxy-4-methylhexyl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)-3-methylbut-2-enoyl)oxy)nonanoic acid (Q27293632)

(5S)-1,5-Anhydro-5-{(2E)-4-[(8-carboxyoctyl)oxy]-2-methyl-4-oxo-2-buten-1-yl}-2-(2-chloro-3,5-dihydroxy-4-methylhexyl)-2-deoxy-L-arabinitol (English)

14 October 2016

chemical formula

C₂₆H₄₅ClO₉

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(C(C)O)C(C(CC1COC(C(C1O)O)CC(=CC(=O)OCCCCCCCCC(=O)O)C)Cl)O

1 reference

9-(((2E)-4-((2S,3R,4R,5S)-5-(2-chloro-3,5-dihydroxy-4-methylhexyl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)-3-methylbut-2-enoyl)oxy)nonanoic acid (English)

14 October 2016

isomeric SMILES

CC(C(C)O)C(C(C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)O)/C)Cl)O

1 reference

9-(((2E)-4-((2S,3R,4R,5S)-5-(2-chloro-3,5-dihydroxy-4-methylhexyl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)-3-methylbut-2-enoyl)oxy)nonanoic acid (English)

InChI=1S/C26H45ClO9/c1-16(13-23(31)35-11-9-7-5-4-6-8-10-22(29)30)12-21-26(34)25(33)19(15-36-21)14-20(27)24(32)17(2)18(3)28/h13,17-21,24-26,28,32-34H,4-12,14-15H2,1-3H3,(H,29,30)/b16-13+/t17?,18?,19-,20?,21-,24?,25+,26-/m0/s1

14 October 2016

Identifiers

InChI

1 reference

9-(((2E)-4-((2S,3R,4R,5S)-5-(2-chloro-3,5-dihydroxy-4-methylhexyl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)-3-methylbut-2-enoyl)oxy)nonanoic acid (English)

LLUMGKUWIGDCTG-KJOJXFELSA-N

14 October 2016

InChIKey

1 reference

9-(((2E)-4-((2S,3R,4R,5S)-5-(2-chloro-3,5-dihydroxy-4-methylhexyl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)-3-methylbut-2-enoyl)oxy)nonanoic acid (English)

14 October 2016

1 reference

matched by identifier from

(5S)-1,5-Anhydro-5-{(2E)-4-[(8-carboxyoctyl)oxy]-2-methyl-4-oxo-2-buten-1-yl}-2-(2-chloro-3,5-dihydroxy-4-methylhexyl)-2-deoxy-L-arabinitol (English)

14 October 2016

2 references

26 December 2021

InChIKey

LLUMGKUWIGDCTG-KJOJXFELSA-N

1 reference

2 references