Ingenol 3,20-dibenzoate

CAS Registry Number®

59086-90-7

CAS Name

Ingenol 3,20-dibenzoate

Molecular Formula

C34H36O7

Molecular Mass

556.65

Cite this Page

Ingenol 3,20-dibenzoate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=59086-90-7 (retrieved 2024-12-22) (CAS RN: 59086-90-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C34H36O7/c1-19-17-33-20(2)15-25-26(32(25,3)4)24(28(33)36)16-23(18-40-30(37)21-11-7-5-8-12-21)27(35)34(33,39)29(19)41-31(38)22-13-9-6-10-14-22/h5-14,16-17,20,24-27,29,35,39H,15,18H2,1-4H3/t20-,24+,25-,26+,27-,29+,33+,34+/m1/s1

InChIKey

InChIKey=GIMKEHNOTHXONN-NXBFFCPZSA-N

SMILES

O[C@@]12[C@@]3(C(=O)[C@]([C@]4([C@@](C[C@H]3C)(C4(C)C)[H])[H])(C=C(COC(=O)C5=CC=CC=C5)[C@H]1O)[H])C=C(C)[C@@H]2OC(=O)C6=CC=CC=C6

Canonical SMILES

O=C(OCC1=CC2C(=O)C3(C=C(C)C(OC(=O)C=4C=CC=CC4)C3(O)C1O)C(C)CC5C2C5(C)C)C=6C=CC=CC6

Other Names for this Substance

  • 1H-2,8a-Methanocyclopenta[a]cyclopropa[e]cyclodecen-11-one, 6-(benzoyloxy)-4-[(benzoyloxy)methyl]-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-1,1,7,9-tetramethyl-, (1aR,2S,5R,5aR,6S,8aS,9R,10aR)-
  • 1H-2,8a-Methanocyclopenta[a]cyclopropa[e]cyclodecen-11-one, 6-(benzoyloxy)-4-[(benzoyloxy)methyl]-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-1,1,7,9-tetramethyl-, [1aR-(1aα,2β,5β,5aβ,6β,8aα,9α,10aα)]-
  • (1aR,2S,5R,5aR,6S,8aS,9R,10aR)-6-(Benzoyloxy)-4-[(benzoyloxy)methyl]-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-1,1,7,9-tetramethyl-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-11-one
  • Ingenol 3,20-dibenzoate
  • (+)-Ingenol 3,20-dibenzoate

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