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Molecule
Sennoside B
CAS: 128-57-4 · C42H38O20
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 128-57-4
- Molecular Formula
- C42H38O20
- Molecular Mass
- 862.75 g/mol
Identifiers
CAS Registry Number
128-57-4
SMILES
O=C(O)c1cc(O)c2c(c1)[C@@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
InChI Key
IPQVTOJGNYVQEO-AIFLABODSA-N
InChI
InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1
Names and Synonyms
- Sennoside B Synonym
- [9,9′-Bianthracene]-2,2′-dicarboxylic acid, 5,5′-bis(β-D-glucopyranosyloxy)-9,9′,10,10′-tetrahydro-4,4′-dihydroxy-10,10′-dioxo-, (9R,9′S)- Synonym
- Sennoside B Synonym
- [9,9′-Bianthracene]-2,2′-dicarboxylic acid, 5,5′-bis(β-D-glucopyranosyloxy)-9,9′,10,10′-tetrahydro-4,4′-dihydroxy-10,10′-dioxo-, (R*,S*)- Synonym
- (9R,9′S)-5,5′-Bis(β-D-glucopyranosyloxy)-9,9′,10,10′-tetrahydro-4,4′-dihydroxy-10,10′-dioxo[9,9′-bianthracene]-2,2′-dicarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 862.75 g/mol | CAS Common Chemistry |
| 862.7460000000005 g/mol | RDKit | |
| 862.746 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)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IPQVTOJGNYVQEO-AIFLABODSA-N | CAS Common Chemistry |
| Name | Sennoside B | CAS Common Chemistry |
| Heavy Atom Count | 62 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 347.96 Ų | RDKit |
| LogP | -1.0956000000000004 | RDKit |
| -1.0956 | RDKit | |
| Molar Refractivity | 202.35759999999974 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 862.1956436160001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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.
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MW = 862.75 g/mol. Edit any field — others recompute live.
