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Substance Name: Ergosinine
RN: 596-88-3
UNII: 2CM22YRC6B
InChIKey: NESVMZOPWPCFAU-UGTZLQJCSA-N

Molecular Formula

  • C30-H37-N5-O5

Molecular Weight

  • 547.652
 
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Names and Synonyms

Results Name

  • Ergosinine

Name of Substance

  • Ergoclavinine

Synonyms

  • (5'alpha,8alpha)-12'-Hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione
  • Ergosinine
  • UNII-2CM22YRC6B

Systematic Name

  • Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'alpha,8alpha)-

Registry Numbers

CAS Registry Number

  • 596-88-3

FDA UNII

  • 2CM22YRC6B

System Generated Number

  • 0000596883

Structure Descriptors

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

NESVMZOPWPCFAU-UGTZLQJCSA-N

Smiles

C1=C2c3cccc4[nH]cc(c34)C[C@@H]2[N@@](C)C[C@@H]1C(N[C@]1(C(N2[C@H](C(N3CCC[C@@H]3[C@@]2(O1)O)=O)CC(C)C)=O)C)=O