β-Ergocryptine

CAS Registry Number®

20315-46-2
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CAS Name

β-Ergocryptine

Molecular Formula

C32H41N5O5

Molecular Mass

575.70

Cite this Page

β-Ergocryptine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=20315-46-2 (retrieved 2024-04-27) (CAS RN: 20315-46-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    173 °C (decomp)

Source(s)

  • (1) Drugs - Synonyms and Properties data were obtained from Ashgate Publishing Co. (US)

Other Names and Identifiers

InChI

InChI=1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25-,27-,31+,32-/m0/s1

InChIKey

InChIKey=YYWXOXLDOMRDHW-SDMXVIBFSA-N

SMILES

O[C@]12N(C(=O)[C@@](NC(=O)[C@@H]3C=C4C=5C=6C(C[C@]4(N(C)C3)[H])=CNC6C=CC5)([C@H](C)C)O1)[C@@]([C@H](CC)C)(C(=O)N7[C@]2(CCC7)[H])[H]

Canonical SMILES

O=C(NC1(OC2(O)N(C1=O)C(C(=O)N3CCCC32)C(C)CC)C(C)C)C4C=C5C=6C=CC=C7NC=C(C76)CC5N(C)C4

Other Names for this Substance

  • Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′-(1-methylethyl)-5′-[(1S)-1-methylpropyl]-, (5′α)-
  • β-Ergocryptine
  • Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′-(1-methylethyl)-5′-(1-methylpropyl)-, [5′α(S)]-
  • 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.

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