Ergotamine - Forendex Southernforensic

CSA Names:	Ergotamine
CSA Location:	Listed Chemicals Section (a) Subsection (5) DEA code 8676
CSA History:	54 FR 6144 proposed to add on 8 Feb 1989 54 FR 31657 added effective 1 Aug 1989
Names:	(5ʹα)-5ʹ-Benzyl-12ʹ-hydroxy-2ʹ-methyl-3ʹ,6ʹ,18-trioxoergotaman (IUPAC)
Molecular formula:	C33H35N5O5
Nominal mass:	581
Average mass:	581.6615
Monoisotopic mass:	581.263819
CAS registry number:	113-15-5
ChemSpider:	7930
PubChem:	8223
Wikipedia:	Ergotamine
Erowid:	Ergot
Drugs-Forum:
Bluelight:
Standard InChI:	InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1
Standard InChI key:	XCGSFFUVFURLIX-VFGNJEKYSA-N
SMILES:	O=C([C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@]1(C)O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O
Tags:	USCSA,ergoline