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Substance Name: Pyrocalciferol 3,5-dinitrobenzoate
RN: 56613-84-4
UNII: 468MKM61AR
InChIKey: ZLVWWOPHWGBVTH-BLSCZQLXSA-N

Molecular Formula

  • C35-H46-N2-O6

Molecular Weight

  • 590.7564
 
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Names and Synonyms

Name of Substance

  • Pyrocalciferol 3,5-dinitrobenzoate

Synonyms

  • Ergosta-5,7,22-trien-3-ol, 3,5-dinitrobenzoate, (3beta,10alpha,22E)-
  • Pyrocalciferol 3,5-dinitrobenzoate
  • Pyrocalciferol 3,5-dinitrobenzoate (ester)
  • Pyrocalciferol 3,5-dinitrobenzoate [MI]
  • UNII-468MKM61AR

Registry Numbers

CAS Registry Number

  • 56613-84-4

FDA UNII

  • 468MKM61AR

System Generated Number

  • 0056613844

Structure Descriptors

InChI

1S/C35H46N2O6/c1-21(2)22(3)7-8-23(4)30-11-12-31-29-10-9-25-19-28(13-15-34(25,5)32(29)14-16-35(30,31)6)43-33(38)24-17-26(36(39)40)20-27(18-24)37(41)42/h7-10,17-18,20-23,28,30-32H,11-16,19H2,1-6H3/b8-7+/t22-,23+,28-,30+,31-,32-,34+,35+/m0/s1

InChIKey

ZLVWWOPHWGBVTH-BLSCZQLXSA-N

Smiles

C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@]3(CC[C@@H](C4)OC(=O)c5cc(cc(c5)[N+](=O)[O-])[N+](=O)[O-])C)C