Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′,5′-bis(1-methylethyl)-, (5′α,10α)-, methanesulfonate (salt)
CAS Registry Number®
29261-94-7
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CAS Name
Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′,5′-bis(1-methylethyl)-, (5′α,10α)-, methanesulfonate (salt)Molecular Formula
C31H41N5O5.xCH4O3SCite this Page
Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′,5′-bis(1-methylethyl)-, (5′α,10α)-, methanesulfonate (salt). CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=29261-94-7 (retrieved ) (CAS RN: 29261-94-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C31H41N5O5.CH4O3S/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;1-5(2,3)4/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);1H3,(H,2,3,4)/t19-,21-,23-,24+,26+,30-,31+;/m1./s1
InChIKey
InChIKey=UOOWRCRLTSXSAV-GSZJWLEYSA-N
SMILES
O[C@]12N(C(=O)[C@@](NC(=O)[C@@H]3C[C@@]4(C=5C=6C(C[C@]4(N(C)C3)[H])=CNC6C=CC5)[H])(C(C)C)O1)[C@@H]([C@@H](C)C)C(=O)N7[C@]2(CCC7)[H].S(C)(=O)(=O)O
Canonical SMILES
O=C(NC1(OC2(O)N(C1=O)C(C(=O)N3CCCC32)C(C)C)C(C)C)C4CN(C)C5CC6=CNC7=CC=CC(=C76)C5C4.O=S(=O)(O)C
Other Names for this Substance
- Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′,5′-bis(1-methylethyl)-, (5′α,10α)-, methanesulfonate (salt)
- Ergocornine, 9,10-dihydro-, methanesulfonate (salt)
- Indolo[4,3-fg]quinoline, ergotaman-3′,6′,18-trione deriv.
- 8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine, ergotaman-3′,6′,18-trione deriv.
Deleted or Replaced CAS Registry Numbers
28805-64-3
