Deoxyelephantopin

C19H20O6CAS 29307-03-7344.36 g/mol

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AlkeneEsterLactone

Properties

Molecular formula
C19H20O6
Molar mass
344.36 g/mol
Exact mass
344.1260 Da
Melting point
198–200 °C
logP
2.16Crippen estimate
Polar surface area
78.9 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
2
Stereocentres
S, S, R, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
29307-03-7
SMILES
C=C(C)C(=O)O[C@H]1CC2=C[C@H](C/C(C)=C/[C@H]3OC(=O)C(=C)[C@H]13)OC2=O
InChIKey
JMUOPRSXUVOHFE-MCYOVBASSA-N
InChI
InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+/t13-,14+,15-,16-/m0/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • 2-Propenoic acid, 2-methyl-, (3aR,4S,9R,11E,12aR)-2,3,3a,4,5,9,10,12a-octahydro-11-methyl-3-methylene-2,7-dioxo-7H-9,6-methenofuro[2,3-f]oxacycloundecin-4-yl ester
  • Germacra-1(10),4,11(13)-triene-12,14-dioic acid, 2β,6α,8α-trihydroxy-, 12,6:14,2-dilactone, methacrylate, (E)-
  • 2-Propenoic acid, 2-methyl-, 2,3,3a,4,5,9,10,12a-octahydro-11-methyl-3-methylene-2,7-dioxo-7H-9,6-methenofuro[2,3-f]oxacycloundecin-4-yl ester, [3aR-(3aR*,4S*,9R*,11E,12aR*)]-
  • Methacrylic acid, 8-ester with 2β,6α,8α-trihydroxygermacra-1(10),4,11(13)-triene-12,14-dioic acid di-γ-lactone, (E)-
  • 7H-9,6-Methenofuro[2,3-f]oxacycloundecin, 2-propenoic acid deriv.
  • Elephantopin, deoxy-
  • NSC 259726
  • 11-Methyl-3-methylene-2,7-dioxo-3,3a,4,5,7,9,10,12a-octahydro-2H-6,9-(metheno)furo[2,3-f][1]oxacycloundecin-4-yl methacrylate

Work with Deoxyelephantopin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Same formula

Diosbulbin B20086-06-0

Elsewhere

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