(Q27126964)

beta-Ergocryptine (English)

6 October 2016

chemical formula

C₃₂H₄₁N₅O₅

1 reference

beta-Ergocryptine (English)

6 October 2016

canonical SMILES

CCC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

1 reference

beta-Ergocryptine (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]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

1 reference

beta-Ergocryptine (English)

InChI=1S/C32H41N5O5/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/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18?,20-,24-,25+,27+,31-,32+/m1/s1

6 October 2016

Identifiers

InChI

1 reference

beta-Ergocryptine (English)

YYWXOXLDOMRDHW-CZMPXICPSA-N

6 October 2016

InChIKey

2 references

beta-Ergocryptine (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(5'alpha)-5'-[(2R)-2-Butanyl]-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman (English)

6 October 2016

1 reference

beta-Ergocryptine (English)

6 October 2016

Reaxys registry number

1066722

1 reference

beta-ergocryptine (English)