Ergosine

CAS Registry Number®

561-94-4

CAS Name

Ergosine

Molecular Formula

C30H37N5O5

Molecular Mass

547.65

Cite this Page

Ergosine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=561-94-4 (retrieved 2024-11-22) (CAS RN: 561-94-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    208-212 °C (decomp)

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1

InChIKey

InChIKey=NESVMZOPWPCFAU-ZPRCMDFASA-N

SMILES

O[C@@]12N([C@@H](CC(C)C)C(=O)N3[C@]1(CCC3)[H])C(=O)[C@@](NC(=O)[C@@H]4C=C5C=6C=7C(C[C@]5(N(C)C4)[H])=CNC7C=CC6)(C)O2

Canonical SMILES

O=C(NC1(OC2(O)N(C1=O)C(C(=O)N3CCCC32)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′-methyl-5′-(2-methylpropyl)-, (5′α)-
  • Ergosine
  • 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.
  • (5′α)-12′-Hydroxy-2′-methyl-5′-(2-methylpropyl)ergotaman-3′,6′,18-trione

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