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Molecule

Digitonin

CAS: 11024-24-1 · C56H92O29

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number
11024-24-1
Molecular Formula
C56H92O29
Molecular Mass
1229.32 g/mol

Identifiers

CAS Registry 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

InChI Key

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

Names and Synonyms

  • Digitonin Common Name
  • 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)- Synonym
  • Digitonin Synonym
  • 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] Synonym
  • Spirostan, β-D-galactopyranoside deriv. Synonym
  • Spiro[8H-naphth[2′,1′:4,5]indeno[2,1-b]furan-8,2′-[2H]pyran], β-D-galactopyranoside deriv. Synonym
  • (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 Synonym
  • Digitin Synonym
  • NSC 23471 Synonym
  • NSC 237417 Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 1229.32 g/mol CAS Common Chemistry
1229.3230000000008 g/mol RDKit
1229.323 g/mol RDKit
Wikipedia Url https://en.wikipedia.org/wiki/Digitonin CAS Common Chemistry
Canonical SMILES OCC1OC(OC2C(O)C(OC(CO)C2O)OC3C(OC(CO)C(O)C3OC4OCC(O)C(O)C4O)OC5C(O)C(O)C(OC6CC7CCC8C(CCC9(C)C8C(O)C%10OC%11(OCC(C)CC%11)C(C)C%109)C7(C)CC6O)OC5CO)C(O)C(O)C1O CAS Common Chemistry
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 CAS Common Chemistry
InChI Key InChIKey=UVYVLBIGDKGWPX-KUAJCENISA-N CAS Common Chemistry
Melting Point 215 °C CAS Common Chemistry
Name Digitonin CAS Common Chemistry
Heavy Atom Count 85 RDKit
Hydrogen Bond Acceptors 29 RDKit
Hydrogen Bond Donors 17 RDKit
Rotatable Bonds 14 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 454.67000000000013 Ų RDKit
454.67 Ų RDKit
LogP -6.504500000000019 RDKit
-6.5045 RDKit
Molar Refractivity 277.6645999999996 cm³/mol RDKit
Ring Count 11 RDKit
Formal Charge 0 RDKit
Fraction Csp3 1.0 RDKit
Exact Mass 1228.5724269240004 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 1229.32 g/mol. Edit any field — others recompute live.

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