(Q27132660)

3-acetylgitoxigenin (English)

7 October 2016

chemical formula

C₂₅H₃₆O₆

1 reference

3-acetylgitoxigenin (English)

7 October 2016

canonical SMILES

CC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3(CC(C4C5=CC(=O)OC5)O)O)C)C

1 reference

3-acetylgitoxigenin (English)

7 October 2016

isomeric SMILES

CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)C

1 reference

3-acetylgitoxigenin (English)

InChI=1S/C25H36O6/c1-14(26)31-17-6-8-23(2)16(11-17)4-5-19-18(23)7-9-24(3)22(15-10-21(28)30-13-15)20(27)12-25(19,24)29/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18+,19-,20+,22+,23+,24-,25+/m1/s1

7 October 2016

Identifiers

InChI

1 reference

3-acetylgitoxigenin (English)

IBVUJOOHHPQIOV-YOVVEKLRSA-N

7 October 2016

InChIKey

2 references

3-acetylgitoxigenin (English)

7 October 2016

stated in

ChEBI release 2020-09-01

2 references

gitoxigenin 3-acetate (English)

IBVUJOOHHPQIOV-YOVVEKLRSA-N

7 October 2016

InChIKey

10 April 2021

https://commonchemistry.cas.org/detail?cas_rn=1059-21-8

1 reference

gitoxigenin 3-acetate (English)

7 October 2016

2 references

3-acetylgitoxigenin (English)

matched by identifier from

7 October 2016

InChIKey

IBVUJOOHHPQIOV-YOVVEKLRSA-N

Reaxys registry number

61015

1 reference

gitoxigenin 3-acetate (English)

7 October 2016

ChEBI ID

63504

mapping relation type

2 references

gitoxigenin 3-acetate (English)

matched by identifier from

7 October 2016

International Chemical Identifier

InChI

InChI=1S/C25H36O6/c1-14(26)31-17-6-8-23(2)16(11-17)4-5-19-18(23)7-9-24(3)22(15-10-21(28)30-13-15)20(27)12-25(19,24)29/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18+,19-,20+,22+,23+,24-,25+/m1/s1

1 reference

DSSTOX compound identifier

CHEMBL2068929 (English)

7 October 2016

1 reference

0 references

DTXCID201338876

0 references

EC number

631-280-8

1 reference

stated in

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.159.534

27 December 2018

ECHA Substance Infocard ID

Gitoxigenin 3-acetate (English)

quotation

CAS no.: 1059-21-8 (English)

100.159.534

1 reference

stated in

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.159.534

27 December 2018