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Molecule
Forsythoside B
CAS: 81525-13-5 · C34H44O19
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81525-13-5
- Molecular Formula
- C34H44O19
- Molecular Mass
- 756.71 g/mol
Identifiers
CAS Registry Number
81525-13-5
SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChI Key
JMBINOWGIHWPJI-UNSOMVRXSA-N
InChI
InChI=1S/C34H44O19/c1-15-24(41)25(42)26(43)32(50-15)53-29-27(44)31(47-9-8-17-3-6-19(37)21(39)11-17)51-22(12-48-33-30(45)34(46,13-35)14-49-33)28(29)52-23(40)7-4-16-2-5-18(36)20(38)10-16/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+,26+,27+,28+,29+,30-,31+,32-,33+,34+/m0/s1
Names and Synonyms
- Forsythoside B Synonym
- β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-D-apio-β-D-furanosyl-(1→6)-O-[6-deoxy-α-L-mannopyranosyl-(1→3)]-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate] Synonym
- β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-D-apio-β-D-furanosyl-(1→6)-O-[6-deoxy-α-L-mannopyranosyl-(1→3)]-, 4-[3-(3,4-dihydroxyphenyl)-2-propenoate], (E)- Synonym
- Forsythoside B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 756.71 g/mol | CAS Common Chemistry |
| 756.7070000000006 g/mol | RDKit | |
| 756.707 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OCC(O)(CO)C4O)C=CC5=CC=C(O)C(O)=C5 | CAS Common Chemistry |
| InChI | InChI=1S/C34H44O19/c1-15-24(41)25(42)26(43)32(50-15)53-29-27(44)31(47-9-8-17-3-6-19(37)21(39)11-17)51-22(12-48-33-30(45)34(46,13-35)14-49-33)28(29)52-23(40)7-4-16-2-5-18(36)20(38)10-16/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+,26+,27+,28+,29+,30-,31+,32-,33+,34+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JMBINOWGIHWPJI-UNSOMVRXSA-N | CAS Common Chemistry |
| Name | Forsythoside B | CAS Common Chemistry |
| Heavy Atom Count | 53 | RDKit |
| Hydrogen Bond Acceptors | 19 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 304.21 Ų | RDKit |
| LogP | -2.550999999999996 | RDKit |
| -2.551 | RDKit | |
| Molar Refractivity | 173.7437999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5588 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 756.2476791879999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 756.71 g/mol. Edit any field — others recompute live.
