(Q27132736)

inferred from SMILES

mass

382.271924±0 dalton

1 reference

methyl (8beta,11beta,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate (English)

7 October 2016

stereoisomer of

(11R,16S)-misoprostol

2 references

inferred from InChIKey

inferred from InChI

(11R,16R)-misoprostol

1 reference

inferred from InChI

(11S,16R)-misoprostol

1 reference

inferred from InChI

chemical formula

C₂₂H₃₈O₅

1 reference

methyl (8beta,11beta,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate (English)

7 October 2016

canonical SMILES

CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O

1 reference

methyl (8beta,11beta,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate (English)

7 October 2016

isomeric SMILES

CCCC[C@@](C)(C/C=C/[C@@H]1[C@H](CC(=O)[C@H]1CCCCCCC(=O)OC)O)O

1 reference

methyl (8beta,11beta,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate (English)

InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22-/m0/s1

7 October 2016

Identifiers

InChI

1 reference

methyl (8beta,11beta,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate (English)

OJLOPKGSLYJEMD-MGUNLYMFSA-N

7 October 2016

InChIKey

2 references

methyl (8beta,11beta,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(11S,16S)-misoprostol (English)

7 October 2016

2 references

methyl (8beta,11beta,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate (English)

matched by identifier from

7 October 2016

InChIKey

OJLOPKGSLYJEMD-MGUNLYMFSA-N

Reaxys registry number

7909810

1 reference

(11S,16S)-misoprostol (English)

7 October 2016

ChEBI ID

63700

mapping relation type

2 references

(11S,16S)-misoprostol (English)