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Substance Name: 12-Deoxyphorbol-13-dodecenoate
RN: 56530-48-4
InChIKey: NLBCLBBAWOPSDZ-XXGJNKOPSA-N

Classification Codes

  • Natural Product
  • Skin / Eye Irritant

Molecular Formula

  • C32-H48-O6

Molecular Weight

  • 528.7252
 
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Names and Synonyms

Results Name

  • 12-Deoxyphorbol-13-dodecenoate

Synonym

  • 12-Deoxy-phorbol-13-dodecenoate

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-3-(hydroxymethyl)-1,1,6,8-alpha-tetramethyl-4a-beta,7b-alpha,9a-alpha-trihydroxy-, 9a-dodecenoate

Registry Numbers

CAS Registry Number

  • 56530-48-4

System Generated Number

  • 0056530484

Structure Descriptors

InChI

1S/C32H48O6/c1-6-7-8-9-10-11-12-13-14-15-26(34)38-31-18-22(3)32(37)24(27(31)29(31,4)5)17-23(20-33)19-30(36)25(32)16-21(2)28(30)35/h14-17,22,24-25,27,33,36-37H,6-13,18-20H2,1-5H3/b15-14+/t22-,24+,25-,27-,30-,31+,32-/m1/s1

InChIKey

NLBCLBBAWOPSDZ-XXGJNKOPSA-N

Smiles

CCCCCCCCC\C=C\C(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)[C@H]3C=C(C)C4=O)[C@@H]1C2(C)C