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Substance Name: 12-O-Butyroylphorbol dodecanoate
RN: 37415-56-8
InChIKey: CDQHTVORIGDVOU-MJINIDSISA-N

Classification Codes

  • Skin / Eye Irritant
  • Tumor Data

Molecular Formula

  • C36-H57-O8

Molecular Weight

  • 616.8304
 
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Names and Synonyms

Results Name

  • 12-O-Butyroylphorbol dodecanoate

Synonyms

  • 12-O-Butyroyl-phorboldodecanoate
  • Phorbol, 12-O-butyroyl-13-dodecanoate

Systematic Name

  • 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-butyrate 9a-dodecanoate

Registry Numbers

CAS Registry Number

  • 37415-56-8

System Generated Number

  • 0037415568

Structure Descriptors

InChI

1S/C36H56O8/c1-7-9-10-11-12-13-14-15-16-18-29(39)44-36-30(33(36,5)6)26-20-25(22-37)21-34(41)27(19-23(3)31(34)40)35(26,42)24(4)32(36)43-28(38)17-8-2/h19-20,24,26-27,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,26+,27-,30-,32-,34-,35-,36-/m1/s1

InChIKey

CDQHTVORIGDVOU-MJINIDSISA-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]([C@H]2OC(=O)CCC)C)O)C=C(C4=O)C)O)CO