Registration Dossier

General information

Inventory

EC number:
208-121-2
EC name:
12'-hydroxy-5'α-isobutyl-2'-isopropylergotaman-3',6',18-trione
CAS number:
511-09-1

No inventory information available

Reference substance information

IUPAC name:
(4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide
Synonyms
Names:
12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman

CAS information

CAS number:
511-09-1

Molecular and structural information

Molecular formula:
C32H41N5O5
Molecular weight:
575.698
SMILES notation:
CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C
InChl:
InChI=1/C32H41N5O5/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/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)
Structural formula:
Chemical structure