chempirical

Taccalonolide A

C36H46O14CAS 108885-68-3702.75 g/mol

Open in Covalent MOL file
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AlcoholAlkeneEpoxideEsterEtherKetoneLactone

Properties

Molecular formula
C36H46O14
Molar mass
702.75 g/mol
Exact mass
702.2888 Da
logP
1.41Crippen estimate
Polar surface area
201.6 Ų
H-bond donors / acceptors
2 / 14
Rotatable bonds
4
Stereocentres
R, S, S, S, S, R, R, S, R, S, S, S, R, S, S, S, R, Rin SMILES atom order

Identifiers

CAS number
108885-68-3
SMILES
CC(=O)O[C@@H]1[C@H]2[C@H]3[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H]2[C@@H]1[C@]1(C)C(=C[C@H]2C)OC(=O)[C@@]1(C)O)[C@]1(C)[C@H](C[C@@H]2O[C@@H]2[C@@H]1OC(C)=O)C(=O)[C@@H]3O
InChIKey
PTTJLTMUKRRHAT-VJAKQJMOSA-N
InChI
InChI=1S/C36H46O14/c1-12-10-19-35(8,36(9,44)32(43)50-19)24-21(12)34(7)22(28(24)45-13(2)37)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(41)26(20)42)11-18-27(49-18)30(33)47-15(4)39/h10,12,17-18,20-24,26-31,42,44H,11H2,1-9H3/t12-,17-,18+,20+,21+,22-,23-,24+,26-,27+,28-,29+,30+,31+,33+,34-,35+,36-/m1/s1

Weigh it out

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

Names and synonyms

3 names
  • 16,24-Cycloergost-22-en-26-oic acid, 1,11,12,15-tetrakis(acetyloxy)-2,3-epoxy-7,23,25-trihydroxy-6-oxo-, γ-lactone, (1α,2α,3α,5α,7β,11α,12α,15α,16β,24β,25S)-
  • Taccalonolide
  • 15-O-Acetyltaccalonolide B

Work with Taccalonolide A

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

Elsewhere

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