chempirical

Periplocin

C36H56O13CAS 13137-64-9696.83 g/mol

Open in Covalent MOL file
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AcetalAlcoholAlkeneEsterEtherLactone

Properties

Molecular formula
C36H56O13
Molar mass
696.83 g/mol
Exact mass
696.3721 Da
Melting point
224 °C (decomposes)
logP
1.08Crippen estimate
Polar surface area
193.8 Ų
H-bond donors / acceptors
6 / 13
Rotatable bonds
7
Stereocentres
S, R, S, R, S, R, R, S, R, S, R, R, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
13137-64-9
SMILES
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
KWBPKUMWVXUSCA-AXQDKOMKSA-N
InChI
InChI=1S/C36H56O13/c1-18-31(49-32-30(41)29(40)28(39)25(16-37)48-32)24(44-4)14-27(46-18)47-20-5-9-33(2)22-6-10-34(3)21(19-13-26(38)45-17-19)8-12-36(34,43)23(22)7-11-35(33,42)15-20/h13,18,20-25,27-32,37,39-43H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31-,32+,33-,34-,35+,36+/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • Card-20(22)-enolide, 3-[(2,6-dideoxy-4-O-β-D-glucopyranosyl-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-, (3β,5β)-
  • (3β,5β)-3-[(2,6-Dideoxy-4-O-β-D-glucopyranosyl-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxycard-20(22)-enolide
  • Periplocoside
  • Periplogenin 3-O-[β-D-glucopyranosyl-(1→4)-β-D-cymaropyranoside]

Work with Periplocin

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

Similar compounds

Deslanoside17598-65-156 % similar Lanatoside C17575-22-354 % similar Periplogenin514-39-653 % similar Digitoxin71-63-653 % similar Oleandrin465-16-750 % similar Digitoxigenin143-62-442 % similar Polyphyllin vi55916-51-334 % similar Digoxigenin1672-46-433 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook