Methyl (11β,12α,15β)-15-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oate

CAS Registry Number®

53729-52-5

CAS Name

Methyl (11β,12α,15β)-15-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oate

Molecular Formula

C30H38O13

Molecular Mass

606.61

Cite this Page

Methyl (11β,12α,15β)-15-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=53729-52-5 (retrieved 2024-11-29) (CAS RN: 53729-52-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C30H38O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,15,17,20-24,34-36H,9-11H2,1-7H3/b12-8+/t15-,17+,20+,21+,22+,23+,24-,28-,29+,30-/m0/s1

InChIKey

InChIKey=SREUSBYRKOPNJK-AJPRWBMOSA-N

SMILES

C(OC)(=O)[C@]12[C@]3([C@]4([C@@]([C@]5(C)[C@@](C[C@]4(OC(=O)[C@@H]3OC(/C=C(/C(OC(C)=O)(C)C)\C)=O)[H])(C(C)=C(O)C(=O)C5)[H])([C@@H](O)[C@@H]1O)[H])CO2)[H]

Canonical SMILES

O=C(OC1C(=O)OC2CC3C(=C(O)C(=O)CC3(C)C4C(O)C(O)C5(OCC24C15)C(=O)OC)C)C=C(C)C(OC(=O)C)(C)C

Other Names for this Substance

  • Picras-3-en-21-oic acid, 15-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11β,12α,15β)-
  • Picras-3-en-21-oic acid, 15-[[4-(acetyloxy)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, [11β,12α,15β(E)]-
  • Picras-3-en-21-oic acid, 15-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11β,12α,15β)-
  • Methyl (11β,12α,15β)-15-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oate
  • Bruceantinol

CAS INSIGHTSTM
Hourglass and a clock