Back to Search
Molecule
Sennoside C
CAS: 37271-16-2 · C42H40O19
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 37271-16-2
- Molecular Formula
- C42H40O19
- Molecular Mass
- 848.76 g/mol
Identifiers
CAS Registry Number
37271-16-2
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 Key
ZFWOUNNKSHIAFK-UHFFFAOYSA-N
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)
Names and Synonyms
- Sennoside C Common Name
- [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′R)-rel- Synonym
- Sennoside C Synonym
- [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*,R*)- Synonym
- rel-(9R,9′R)-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 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 848.76 g/mol | CAS Common Chemistry |
| 848.7630000000004 g/mol | RDKit | |
| 848.763 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 C | 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 |
| -1.3015 | RDKit | |
| Molar Refractivity | 201.32109999999972 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 848.21637906 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 |
|---|
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.
External Resources
Convert
Quick conversion
MW = 848.76 g/mol. Edit any field — others recompute live.
