[(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(Acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9-[(phenylacetyl)oxy]-1H-cyclopropa[3,4]benz[1,2-e]azulen-3-yl]methyl 4-hydroxy-3-methoxybenzeneacetate

CAS Registry Number®

175796-50-6

CAS Name

[(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(Acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9-[(phenylacetyl)oxy]-1H-cyclopropa[3,4]benz[1,2-e]azulen-3-yl]methyl 4-hydroxy-3-methoxybenzeneacetate

Molecular Formula

C39H44O11

Molecular Mass

688.76

Cite this Page

[(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(Acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9-[(phenylacetyl)oxy]-1H-cyclopropa[3,4]benz[1,2-e]azulen-3-yl]methyl 4-hydroxy-3-methoxybenzeneacetate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=175796-50-6 (retrieved 2024-11-22) (CAS RN: 175796-50-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C39H44O11/c1-21-14-30-37(45,34(21)44)19-26(20-48-31(42)18-25-12-13-28(41)29(16-25)47-6)15-27-33-36(4,5)39(33,50-23(3)40)35(22(2)38(27,30)46)49-32(43)17-24-10-8-7-9-11-24/h7-16,22,27,30,33,35,41,45-46H,17-20H2,1-6H3/t22-,27+,30-,33-,35-,37-,38-,39-/m1/s1

InChIKey

InChIKey=OGRGWTXWAZBJKF-JXWJAAHMSA-N

SMILES

O(C(C)=O)[C@@]12[C@@](C1(C)C)([C@]3([C@](O)([C@H](C)[C@H]2OC(CC4=CC=CC=C4)=O)[C@]5([C@](O)(CC(COC(CC6=CC(OC)=C(O)C=C6)=O)=C3)C(=O)C(C)=C5)[H])[H])[H]

Canonical SMILES

O=C(OC12C(OC(=O)CC=3C=CC=CC3)C(C)C4(O)C(C=C(COC(=O)CC5=CC=C(O)C(OC)=C5)CC6(O)C(=O)C(=CC64)C)C1C2(C)C)C

Other Names for this Substance

  • Benzeneacetic acid, 4-hydroxy-3-methoxy-, [(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9-[(phenylacetyl)oxy]-1H-cyclopropa[3,4]benz[1,2-e]azulen-3-yl]methyl ester
  • Benzeneacetic acid, 4-hydroxy-3-methoxy-, [9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9-[(phenylacetyl)oxy]-1H-cyclopropa[3,4]benz[1,2-e]azulen-3-yl]methyl ester, [1aR-(1aα,1bβ,4aβ,7aα,7bα,8α,9β,9aα)]-
  • [(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(Acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9-[(phenylacetyl)oxy]-1H-cyclopropa[3,4]benz[1,2-e]azulen-3-yl]methyl 4-hydroxy-3-methoxybenzeneacetate
  • 12-O-Phenylacetyl-13-O-acetylphorbol-20-homovanillate

CAS INSIGHTSTM
Hourglass and a clock