(Q27132659)

DIGOXIGENIN-3,12-DIACETATE (English)

7 October 2016

chemical formula

C₂₇H₃₈O₇

1 reference

DIGOXIGENIN-3,12-DIACETATE (English)

7 October 2016

canonical SMILES

CC(=O)OC1CCC2(C(C1)CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)OC(=O)C)C

1 reference

DIGOXIGENIN-3,12-DIACETATE (English)

7 October 2016

isomeric SMILES

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

1 reference

DIGOXIGENIN-3,12-DIACETATE (English)

InChI=1S/C27H38O7/c1-15(28)33-19-7-9-25(3)18(12-19)5-6-21-22(25)13-23(34-16(2)29)26(4)20(8-10-27(21,26)31)17-11-24(30)32-14-17/h11,18-23,31H,5-10,12-14H2,1-4H3/t18-,19+,20-,21-,22+,23-,25+,26+,27+/m1/s1

7 October 2016

Identifiers

InChI

1 reference

DIGOXIGENIN-3,12-DIACETATE (English)

PERJXZOIRVHGPJ-SHSBHQNSSA-N

7 October 2016

InChIKey

2 references

DIGOXIGENIN-3,12-DIACETATE (English)

7 October 2016

stated in

ChEBI release 2020-09-01

2 references

digoxigenin 3,12-diacetate (English)

PERJXZOIRVHGPJ-SHSBHQNSSA-N

7 October 2016

InChIKey

8 April 2021

https://commonchemistry.cas.org/detail?cas_rn=6078-59-7

1 reference

digoxigenin 3,12-diacetate (English)

7 October 2016

2 references

DIGOXIGENIN-3,12-DIACETATE (English)

matched by identifier from

7 October 2016

InChIKey

PERJXZOIRVHGPJ-SHSBHQNSSA-N

Reaxys registry number

67275

1 reference

digoxigenin 3,12-diacetate (English)

7 October 2016

ChEBI ID

63498

mapping relation type

2 references

digoxigenin 3,12-diacetate (English)

matched by identifier from

7 October 2016

International Chemical Identifier

InChI

InChI=1S/C27H38O7/c1-15(28)33-19-7-9-25(3)18(12-19)5-6-21-22(25)13-23(34-16(2)29)26(4)20(8-10-27(21,26)31)17-11-24(30)32-14-17/h11,18-23,31H,5-10,12-14H2,1-4H3/t18-,19+,20-,21-,22+,23-,25+,26+,27+/m1/s1

1 reference

0 references

DSSTOX compound identifier

DTXCID001403633

0 references

EC number

637-406-8

1 reference

stated in

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.165.115

27 December 2018

ECHA Substance Infocard ID

Digoxigenin 3,12-diacetate (English)

quotation

CAS no.: 6078-59-7 (English)

100.165.115

1 reference

stated in

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.165.115

27 December 2018