Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′,5′-bis(1-methylethyl)-, (5′α)-, phosphate (salt)
CAS Registry Number®
6030-85-9
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CAS Name
Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′,5′-bis(1-methylethyl)-, (5′α)-, phosphate (salt)Molecular Formula
C31H39N5O5.xH3O4PCite this Page
Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′,5′-bis(1-methylethyl)-, (5′α)-, phosphate (salt). CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=6030-85-9 (retrieved ) (CAS RN: 6030-85-9). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C31H39N5O5.H3O4P/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/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37);(H3,1,2,3,4)/t19-,23-,24+,26+,30-,31+;/m1./s1
InChIKey
InChIKey=YVCZHSXMHRDXIC-CWNVUFIVSA-N
SMILES
P(=O)(O)(O)O.O[C@]12N(C(=O)[C@@](NC(=O)[C@@H]3C=C4C=5C=6C(C[C@]4(N(C)C3)[H])=CNC6C=CC5)(C(C)C)O1)[C@@H]([C@@H](C)C)C(=O)N7[C@]2(CCC7)[H]
Canonical SMILES
O=C(NC1(OC2(O)N(C1=O)C(C(=O)N3CCCC32)C(C)C)C(C)C)C4C=C5C=6C=CC=C7NC=C(C76)CC5N(C)C4.O=P(O)(O)O
Other Names for this Substance
- Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′,5′-bis(1-methylethyl)-, (5′α)-, phosphate (salt)
- Ergocornine, phosphate (salt)
- 8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine, ergotaman-3′,6′,18-trione deriv.
- Indolo[4,3-fg]quinoline, ergotaman-3′,6′,18-trione deriv.
Deleted or Replaced CAS Registry Numbers
1380-92-3, 6055-23-8
