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Molecule
Jujuboside A
CAS: 55466-04-1 · C58H94O26
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55466-04-1
- Molecular Formula
- C58H94O26
- Molecular Mass
- 1207.36 g/mol
Identifiers
CAS Registry Number
55466-04-1
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]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[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
KVKRFLVYJLIZFD-OQVAHBRNSA-N
InChI
InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,25-,26+,27+,28-,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48+,49-,50-,51-,52-,54-,55+,56-,57-,58-/m0/s1
Names and Synonyms
- Jujuboside A 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-glucopyranosyl-(1→6)-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-glucopyranosyl-(1→6)-O-[β-D-xylopyranosyl-(1→2)]-β-D-glucopyranosyl-(1→3)]-α-L-arabinopyranoside Synonym
- Jujuboside A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1207.36 g/mol | CAS Common Chemistry |
| 1207.3640000000007 g/mol | RDKit | |
| 1207.364 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OCC2OC(OC3C(O)COC(OC4CCC5(C)C(CCC6(C)C5CCC7C8C(O)(C)CC(OC98OCC76C9)C=C(C)C)C4(C)C)C3OC%10OC(C)C(O)C(O)C%10O)C(OC%11OCC(O)C(O)C%11O)C(O)C2O)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,25-,26+,27+,28-,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48+,49-,50-,51-,52-,54-,55+,56-,57-,58-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KVKRFLVYJLIZFD-OQVAHBRNSA-N | CAS Common Chemistry |
| Melting Point | 222-225 °C | CAS Common Chemistry |
| Name | Jujuboside A | CAS Common Chemistry |
| Heavy Atom Count | 84 | RDKit |
| Hydrogen Bond Acceptors | 26 | RDKit |
| Hydrogen Bond Donors | 14 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 393.9800000000001 Ų | RDKit |
| 393.98 Ų | RDKit | |
| LogP | -2.71819999999998 | RDKit |
| -2.7182 | RDKit | |
| Molar Refractivity | 282.6831999999996 cm³/mol | RDKit |
| Ring Count | 11 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9655 | RDKit |
| 0.97 | chempirical lib | |
| Exact Mass | 1206.603333128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| 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 = 1207.36 g/mol. Edit any field — others recompute live.
