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Digitonin
CAS: 11024-24-1 | C56H92O29
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
11024-24-1
Molecular Formula:
C56H92O29
Molecular Mass:
1229.32 g/mol
Names and Synonyms:
Digitonin
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)-
Digitonin
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
Identifiers:
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:
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
Key Properties
Melting Point
215 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1229.32 g/mol | CAS Common Chemistry |
| 1229.3230000000008 g/mol | RDKit | |
| 1228.5724269240004 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 |
| LogP | -6.504500000000019 | RDKit |
| Molar Refractivity | 277.6645999999996 | RDKit |
