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Molecule
Jujuboside B
CAS: 55466-05-2 · C52H84O21
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55466-05-2
- Molecular Formula
- C52H84O21
- Molecular Mass
- 1045.22 g/mol
Identifiers
CAS Registry Number
55466-05-2
SMILES
CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1
InChI Key
OAVAUZCEOWCYCC-QEOGCQCLSA-N
InChI
InChI=1S/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3/t23-,24-,25+,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39-,40+,41+,42-,43-,44-,45-,46-,48-,49+,50-,51-,52-/m0/s1
Names and Synonyms
- Jujuboside B Common Name
- α-L-Arabinopyranoside, (3β,16β,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[O-β-D-xylopyranosyl-(1→2)-β-D-glucopyranosyl-(1→3)]- Synonym
- (3β,16β,23R)-16,23:16,30-Diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[O-β-D-xylopyranosyl-(1→2)-β-D-glucopyranosyl-(1→3)]-α-L-arabinopyranoside Synonym
- Jujuboside B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1045.22 g/mol | CAS Common Chemistry |
| 1045.2230000000004 g/mol | RDKit | |
| 1045.223 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2C(O)COC(OC3CCC4(C)C(CCC5(C)C4CCC6C7C(O)(C)CC(OC87OCC65C8)C=C(C)C)C3(C)C)C2OC9OC(C)C(O)C(O)C9O)C(OC%10OCC(O)C(O)C%10O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3/t23-,24-,25+,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39-,40+,41+,42-,43-,44-,45-,46-,48-,49+,50-,51-,52-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OAVAUZCEOWCYCC-QEOGCQCLSA-N | CAS Common Chemistry |
| Melting Point | 228-231 °C | CAS Common Chemistry |
| Name | Jujuboside B | CAS Common Chemistry |
| Heavy Atom Count | 73 | RDKit |
| Hydrogen Bond Acceptors | 21 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 314.83 Ų | RDKit |
| LogP | -0.5423999999999882 | RDKit |
| -0.5424 | RDKit | |
| Molar Refractivity | 250.04979999999912 cm³/mol | RDKit |
| Ring Count | 10 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9615 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 1044.5505097080002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 1045.22 g/mol. Edit any field — others recompute live.
