digitogenin (Q5643134)

Digitogenin (English)

(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,15,16-triol

5 October 2016

stereoisomer of

1 reference

based on heuristic

inferred from InChI

(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12R,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,15,16-triol

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₇H₄₄O₅

1 reference

Digitogenin (English)

5 October 2016

canonical SMILES

CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)O)O)C)C)O)C)OC1

1 reference

Digitogenin (English)

5 October 2016

isomeric SMILES

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)O)C)OC1

1 reference

Sterols in Cell Cultures of Digitalis lanata

Digitogenin (English)

5 October 2016

1 reference

Identifiers

InChI

InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)21-24(32-27)23(30)22-17-6-5-16-11-19(28)20(29)12-26(16,4)18(17)8-9-25(21,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19-,20-,21+,22-,23+,24-,25-,26+,27-/m1/s1

1 reference

Digitogenin (English)

5 October 2016

2 references

Digitogenin (English)

Global Substance Registration System

5 October 2016

stated in

ChEBI release 2020-09-01

CAS Registry Number

511-34-2

2 references

stated in

UNII

0KY44Q8S8O

DIGITOGENIN (English)

5 October 2016

https://commonchemistry.cas.org/detail?cas_rn=511-34-2

8 April 2021

1 reference

(25R)-5a-Spirostan-2a,3b,15b-triol (English)

5 October 2016

2 references

Digitogenin (English)

5 October 2016

Reaxys registry number

94573

1 reference

digitogenin (English)

5 October 2016

ChEBI ID

28431

mapping relation type

2 references

digitogenin (English)

5 October 2016

International Chemical Identifier

InChI

InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)21-24(32-27)23(30)22-17-6-5-16-11-19(28)20(29)12-26(16,4)18(17)8-9-25(21,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19-,20-,21+,22-,23+,24-,25-,26+,27-/m1/s1

SureChEMBL ID

SCHEMBL1746877

2 references

based on heuristic

inferred from InChIKey

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

1 reference

2 references

DSSTOX compound identifier

0 references

1 reference

Global Substance Registration System

digitogenin (English)

5 October 2016

2 references

UNII

0KY44Q8S8O

DIGITOGENIN (English)

5 October 2016

http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download

0 references

1 reference