Phorbol 12-myristate 13-acetate

CAS Registry Number®

16561-29-8

CAS Name

Phorbol 12-myristate 13-acetate

Molecular Formula

C36H56O8

Molecular Mass

616.83

Cite this Page

Phorbol 12-myristate 13-acetate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=11016-13-0 (retrieved 2024-12-22) (CAS RN: 16561-29-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

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

InChIKey

InChIKey=PHEDXBVPIONUQT-RGYGYFBISA-N

SMILES

O(C(C)=O)[C@@]12[C@@](C1(C)C)([C@]3([C@](O)([C@H](C)[C@H]2OC(CCCCCCCCCCCCC)=O)[C@]4([C@](O)(CC(CO)=C3)C(=O)C(C)=C4)[H])[H])[H]

Canonical SMILES

O=C(OC12C(OC(=O)CCCCCCCCCCCCC)C(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(=CC43)C)C1C2(C)C)C

Other Names for this Substance

  • Tetradecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester
  • Myristic acid, 9-ester with 1,1aα,1bβ,4,4a,7aα,7b,8,9,9a-decahydro-4aβ,7bα,9β,9aα-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8α-tetramethyl-5H-cyclopropa[3,4]benz[1,2-e]azulen-5-one 9a-acetate, (+)-
  • Tetradecanoic acid, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester, [1aR-(1aα,1bβ,4aβ,7aα,7bα,8α,9β,9aα)]-
  • 1H-Cyclopropa[3,4]benz[1,2-e]azulene, tetradecanoic acid deriv.
  • 13-O-Acetylphorbol 12-myristate

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Deleted or Replaced CAS Registry Numbers

11016-13-0, 11019-85-5, 20839-11-6, 26894-58-6, 27534-73-2, 51898-14-7

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