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Substance Name: Phorbol 12-O-tiglyl-13-dodecanoate
RN: 37394-32-4
InChIKey: IUQSRGRDMTVYQY-VHAJSZHCSA-N

Classification Codes

  • Skin / Eye Irritant
  • Tumor Data

Molecular Formula

  • C37-H56-O8

Molecular Weight

  • 628.8414
 
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Names and Synonyms

Results Name

  • Phorbol 12-O-tiglyl-13-dodecanoate

Synonyms

  • 12-o-Tiglyl-phorbol-13-dodecanoate
  • Phorbol, 12-o-tiglyl-13-dodecanoate

Systematic Names

  • 5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-alpha,1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-4a-alpha,7b-alpha,9-beta,9a-alpha-tetrahydroxy-3-hydroxymethyl-1,1,6,8-alpha-tetramethyl-, 9-((E-)-2-methyl-2-butenoate), 9a-dodecanoate
  • Dodecanoic acid, 1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-((2-methyl-1-oxo-2-butenyl)oxy)-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl ester, (1aR-(1alpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta(E),9aalpha))-

Registry Numbers

CAS Registry Number

  • 37394-32-4

System Generated Number

  • 0037394324

Structure Descriptors

InChI

1S/C37H56O8/c1-8-10-11-12-13-14-15-16-17-18-29(39)45-37-30(34(37,6)7)27-20-26(22-38)21-35(42)28(19-24(4)31(35)40)36(27,43)25(5)32(37)44-33(41)23(3)9-2/h9,19-20,25,27-28,30,32,38,42-43H,8,10-18,21-22H2,1-7H3/b23-9+/t25-,27+,28-,30-,32?,35-,36-,37-/m1/s1

InChIKey

IUQSRGRDMTVYQY-VHAJSZHCSA-N

Smiles

CCCCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H](C2OC(=O)/C(=C/C)/C)C)O)C=C(C4=O)C)O)CO