chempirical

Digitonin

C56H92O29CAS 11024-24-11229.32 g/mol

Open in Covalent MOL file
OOHOOOHOOOHOOHOOOHHOHOOOOHOHOOHOHOOHOHHOOHHOOH
AcetalAlcoholEther

Properties

Molecular formula
C56H92O29
Molar mass
1229.32 g/mol
Exact mass
1228.5724 Da
Melting point
215 °C
logP
-6.50Crippen estimate
Polar surface area
454.7 Ų
H-bond donors / acceptors
17 / 29
Rotatable bonds
14
Stereocentres
R, R, R, S, S, R, S, R, R, R, R, S, R, R, S, S, R, S, R, R, S, R, S, S, S, R, S, S, R, R, R, R, R, S, S, S, R, Sin SMILES atom order

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 56 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number
11024-24-1
SMILES
C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey
UVYVLBIGDKGWPX-KUAJCENISA-N
InChI
InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35+,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1

Weigh it out

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

Names and synonyms

8 names
  • β-D-Galactopyranoside, (2α,3β,5α,15β,25R)-2,15-dihydroxyspirostan-3-yl O-β-D-glucopyranosyl-(1→3)-O-β-D-galactopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-O-β-D-glucopyranosyl-(1→4)-
  • Digitogenin, 3-[O-β-D-glucopyranosyl-(1→3)-O-β-D-galactopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-O-β-D-glucopyranosyl-(1→4)-β-D-galactopyranoside]
  • Spirostan, β-D-galactopyranoside deriv.
  • Spiro[8H-naphth[2′,1′:4,5]indeno[2,1-b]furan-8,2′-[2H]pyran], β-D-galactopyranoside deriv.
  • (2α,3β,5α,15β,25R)-2,15-Dihydroxyspirostan-3-yl O-β-D-glucopyranosyl-(1→3)-O-β-D-galactopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-O-β-D-glucopyranosyl-(1→4)-β-D-galactopyranoside
  • Digitin
  • NSC 23471
  • NSC 237417

Work with Digitonin

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

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

Elsewhere

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