Taccalonolide A

C36H46O14CAS 108885-68-3702.75 g/mol

Open in Covalent MOL file
OOOOOOOOHOOOOOHO
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

Hazards

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

Search the SDS library

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

PubChem CAS Common Chemistry NIST WebBook