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Substance Name: beta-Aflatrem
RN: 144446-23-1
UNII: 1KBI5186B9
InChIKey: ONMXSHAELZXSPO-SDPXOEJRSA-N

Molecular Formula

  • C32-H39-N-O4

Molecular Weight

  • 501.6631
 
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Names and Synonyms

Name of Substance

  • beta-Aflatrem

Synonyms

  • 4H-3,15a-Epoxy-1-benzoxepino(6',7':6,7)indeno(1,2-b)indol-4-one, 10-(1,1-dimethyl-2-propenyl)-2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-5b-hydroxy-2,2,13b,13c-tetramethyl-, (3alpha,5balpha,7abeta,13balpha,13cbeta,15aalpha)-(+)-
  • 4H-3,15a-Epoxy-1-benzoxepino(6',7':6,7)indeno(1,2-b)indol-4-one, 10-(1,1-dimethyl-2-propenyl)-2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-5b-hydroxy-2,2,13b,13c-tetramethyl-, (3R,5bS,7aS,13bS,13cr,15aS)-
  • Aflatrem B
  • beta-Aflatrem
  • beta-Aflatrem, (+)-
  • UNII-1KBI5186B9

Registry Numbers

CAS Registry Number

  • 144446-23-1

FDA UNII

  • 1KBI5186B9

System Generated Number

  • 0144446231

Structure Descriptors

InChI

1S/C32H39NO4/c1-8-27(2,3)18-9-10-22-20(15-18)21-16-19-11-12-31(35)24-17-23(34)26-28(4,5)37-32(24,36-26)14-13-29(31,6)30(19,7)25(21)33-22/h8-10,15,17,19,26,33,35H,1,11-14,16H2,2-7H3/t19-,26-,29+,30+,31+,32-/m0/s1

InChIKey

ONMXSHAELZXSPO-SDPXOEJRSA-N

Smiles

CC(C)(C=C)c1ccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)C6=CC(=O)[C@@H]7O[C@@]6(CC[C@]5(C)[C@@]34C)OC7(C)C)c2c1