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Substance Name: Tomatillidine
RN: 986-45-8
InChIKey: HIBLNBRXFIYJIP-VQRAIGOVSA-N

Molecular Formula

  • C27-H41-N-O2

Molecular Weight

  • 411.6259
 
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Names and Synonyms

Name of Substance

  • Tomatillidine

Synonyms

  • NSC 80773
  • Tomatillidine

Systematic Names

  • (3beta,20S,21R)-21-(4,5-Dihydro-4-methyl-3H-pyrrol-2-yl)-3-hydroxy-20-methylpregn-5-en-21-one
  • Pregn-5-en-21-one, 21-(4,5-dihydro-4-methyl-3H-pyrrol-2-yl)-3-hydroxy-20-methyl-, (3beta,20S,21(R))- (9CI)

Registry Numbers

CAS Registry Number

  • 986-45-8

System Generated Number

  • 0000986458

Structure Descriptors

InChI

1S/C27H41NO2/c1-16-13-24(28-15-16)25(30)17(2)21-7-8-22-20-6-5-18-14-19(29)9-11-26(18,3)23(20)10-12-27(21,22)4/h5,16-17,19-23,29H,6-15H2,1-4H3/t16-,17?,19+,20?,21-,22?,23?,26+,27-/m1/s1

InChIKey

HIBLNBRXFIYJIP-VQRAIGOVSA-N

Smiles

C[C@@H]1CC(=NC1)C(=O)C(C)[C@H]2CCC3[C@@]2(CCC4C3CC=C5[C@@]4(CC[C@@H](C5)O)C)C