(-)-Thapsigargin

CAS Registry Number®

67526-95-8

CAS Name

(-)-Thapsigargin

Molecular Formula

C34H50O12

Molecular Mass

650.75

Cite this Page

(-)-Thapsigargin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=67526-95-8 (retrieved 2024-11-25) (CAS RN: 67526-95-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1

InChIKey

InChIKey=IXFPJGBNCFXKPI-FSIHEZPISA-N

SMILES

O(C(CCCCCCC)=O)[C@H]1[C@]2(C([C@]3([C@](O)([C@@H](OC(CCC)=O)C[C@@]2(OC(C)=O)C)[C@](C)(O)C(=O)O3)[H])=C(C)[C@@H]1OC(/C(=C\C)/C)=O)[H]

Canonical SMILES

O=C(OC1C(=C2C3OC(=O)C(O)(C)C3(O)C(OC(=O)CCC)CC(OC(=O)C)(C)C2C1OC(=O)CCCCCCC)C)C(=CC)C

Other Names for this Substance

  • Octanoic acid, (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-2-oxo-4-(1-oxobutoxy)azuleno[4,5-b]furan-7-yl ester
  • Octanoic acid, 6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methyl-1-oxo-2-butenyl)oxy]-2-oxo-4-(1-oxobutoxy)azuleno[4,5-b]furan-7-yl ester, [3S-[3α,3aβ,4α,6β,6aβ,7β,8α(Z),9bα]]-
  • Octanoic acid, (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]-2-oxo-4-(1-oxobutoxy)azuleno[4,5-b]furan-7-yl ester
  • Azuleno[4,5-b]furan, octanoic acid deriv.
  • Thapsigargin

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