LSM-5805 (Q27166519)

BRD-K72853990-066-01-3 (English)

(5'alpha,8alpha)-2-Bromo-12'-hydroxy-5'-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman

9 October 2016

stereoisomer of

1 reference

1 reference

C₃₂H₄₀BrN₅O₅

1 reference

BRD-K72853990-066-01-3 (English)

9 October 2016

canonical SMILES

CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O

1 reference

BRD-K72853990-066-01-3 (English)

9 October 2016

isomeric SMILES

CC(C)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=C(NC7=CC=CC(=C67)C5=C4)Br)C)O

1 reference

BRD-K72853990-066-01-3 (English)

InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23+,24+,25-,31-,32+/m1/s1

9 October 2016

Identifiers

InChI

1 reference

BRD-K72853990-066-01-3 (English)

OZVBMTJYIDMWIL-JVOFPJAOSA-N

9 October 2016

InChIKey

2 references

BRD-K72853990-066-01-3 (English)

9 October 2016

stated in

ChEBI release 2020-09-01

1 reference

BRD-K72853990-066-01-3 (English)

9 October 2016

ChEBI ID

94726

mapping relation type

1 reference