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Sennoside D
CAS: 37271-17-3 | C42H40O19
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37271-17-3
Molecular Formula:
C42H40O19
Molecular Mass:
848.76 g/mol
Names and Synonyms:
Sennoside D
[9,9′-Bianthracene]-2-carboxylic acid, 5,5′-bis(β-D-glucopyranosyloxy)-9,9′,10,10′-tetrahydro-4,4′-dihydroxy-2′-(hydroxymethyl)-10,10′-dioxo-, (9R,9′S)-rel-
[9,9′-Bianthracene]-2-carboxylic acid, 5,5′-bis(β-D-glucopyranosyloxy)-9,9′,10,10′-tetrahydro-4,4′-dihydroxy-2′-(hydroxymethyl)-10,10′-dioxo-, (R*,S*)-
rel-(9R,9′S)-5,5′-Bis(β-D-glucopyranosyloxy)-9,9′,10,10′-tetrahydro-4,4′-dihydroxy-2′-(hydroxymethyl)-10,10′-dioxo[9,9′-bianthracene]-2-carboxylic acid
Sennoside D
Identifiers:
SMILES:
O=C(O)c1cc(O)c2c(c1)C(C1c3cc(CO)cc(O)c3C(=O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc31)c1cccc(OC3OC(CO)C(O)C(O)C3O)c1C2=O
InChI:
InChI=1S/C42H40O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-27,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57)
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 | 848.76 g/mol | CAS Common Chemistry |
| 848.7630000000004 g/mol | RDKit | |
| 848.21637906 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(O)=C2C(=O)C=3C(OC4OC(CO)C(O)C(O)C4O)=CC=CC3C(C2=C1)C5C=6C=CC=C(OC7OC(CO)C(O)C(O)C7O)C6C(=O)C8=C(O)C=C(C=C85)CO | CAS Common Chemistry |
| InChI | InChI=1S/C42H40O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-27,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57) | CAS Common Chemistry |
| InChI Key | InChIKey=ZFWOUNNKSHIAFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sennoside D | CAS Common Chemistry |
| Heavy Atom Count | 61 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 330.89 Ų | RDKit |
| LogP | -1.3015000000000012 | RDKit |
| Molar Refractivity | 201.32109999999972 | RDKit |
