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IUPAC name:
12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman phosphate (salt)

Inventory

EC number:
227-939-0
EC name:
12'-hydroxy-5'α-isobutyl-2'-isopropylergotaman-3',6',18-trione phosphate
CAS number:
6045-63-2
CAS number:
6045-63-2

Synonyms

Molecular and structural information

Molecular formula:
C32H41N5O5.xH3O4P
Molecular weight:
673.694
SMILES notation:
OP(O)(=O)O.CN2C[C@@H](/C=C1/c3cccc4ncc(C[C@H]12)c34)C(=O)N[C@@]5(O[C@]7(O)N(C5=O)[C@@H](CC(C)C)C(=O)N6CCC[C@H]67)C(C)C
InChl:
InChI=1/C32H41N5O5.H3O4P/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38);(H3,1,2,3,4)
Structural formula:
Chemical structure

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