dihydro-beta-ergocryptine (Q5382607)

beta-dihydroergocryptine (English)

6 October 2016

chemical formula

C₃₂H₄₃N₅O₅

1 reference

beta-dihydroergocryptine (English)

6 October 2016

canonical SMILES

CCC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O

1 reference

beta-dihydroergocryptine (English)

6 October 2016

isomeric SMILES

CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O

1 reference

beta-dihydroergocryptine (English)

InChI=1S/C32H43N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38)/t18?,20-,22-,24-,25+,27+,31-,32+/m1/s1

6 October 2016

Identifiers

InChI

1 reference

beta-dihydroergocryptine (English)

SBFXHXZNBNFPHV-CROXOCCCSA-N

6 October 2016

InChIKey

2 references

beta-dihydroergocryptine (English)

imported from Wikimedia project

6 October 2016

stated in

ChEBI release 2020-09-01

CAS Registry Number

19467-62-0

1 reference

1 reference

Epicriptine (English)

6 October 2016

1 reference

beta-dihydroergocryptine (English)

6 October 2016

Reaxys registry number

8602493

1 reference

dihydro-beta-ergocryptine (English)

6 October 2016

ChEBI ID

59925

mapping relation type

1 reference

DSSTOX compound identifier

dihydro-beta-ergocryptine (English)

6 October 2016

1 reference

0 references

DTXCID401369659

0 references

EC number

243-089-3

1 reference

stated in

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.039.157

27 December 2018

ECHA Substance Infocard ID

5'α(S)-sec-butyl-9,10α-dihydro-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione (English)

quotation

CAS no.: 19467-62-0 (English)

100.039.157

1 reference

stated in

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.039.157

27 December 2018