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Substance Name: Ergocristinine
RN: 511-07-9
UNII: LJ6FET17QU
InChIKey: HEFIYUQVAZFDEE-NASJTFDLSA-N

Molecular Formula

  • C35-H39-N5-O5

Molecular Weight

  • 609.7231
 
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Names and Synonyms

Name of Substance

  • Ergocristinine

Synonyms

  • EINECS 208-119-1
  • Isoergocristine
  • UNII-LJ6FET17QU

Systematic Names

  • (8alpha)-5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione
  • Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'alpha,8alpha)-

Registry Numbers

CAS Registry Number

  • 511-07-9

FDA UNII

  • LJ6FET17QU

System Generated Number

  • 0000511079

Structure Descriptors

InChI

1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27+,28-,29-,34+,35-/m0/s1

InChIKey

HEFIYUQVAZFDEE-NASJTFDLSA-N

Smiles

C1=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C[C@H]1C(=O)N[C@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc1ccccc1)[C@@H](C)C