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Molecule
Araloside A
CAS: 7518-22-1 · C47H74O18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7518-22-1
- Molecular Formula
- C47H74O18
- Molecular Mass
- 927.09 g/mol
Identifiers
CAS Registry Number
7518-22-1
SMILES
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChI Key
KQSFNXMDCOFFGW-GNDIVNLPSA-N
InChI
InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1
Names and Synonyms
- Araloside A Common Name
- β-D-Glucopyranosiduronic acid, (3β)-28-(β-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 4-O-α-L-arabinofuranosyl- Synonym
- Araloside A Synonym
- Chikusetsusaponin IV Synonym
- Oleanane, β-D-glucopyranosiduronic acid deriv. Synonym
- (3β)-28-(β-D-Glucopyranosyloxy)-28-oxoolean-12-en-3-yl 4-O-α-L-arabinofuranosyl-β-D-glucopyranosiduronic acid Synonym
- Chikusetsusaponin 4 Synonym
- Oleanoside E Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 927.09 g/mol | CAS Common Chemistry |
| 927.0910000000005 g/mol | RDKit | |
| 927.091 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Araloside_A | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(O)C(O)C1OC8OC(CO)C(O)C8O | CAS Common Chemistry |
| InChI | InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KQSFNXMDCOFFGW-GNDIVNLPSA-N | CAS Common Chemistry |
| Melting Point | 196-200 °C (decomp) | CAS Common Chemistry |
| Name | Chikusetsusaponin IV | CAS Common Chemistry |
| Araloside A | CAS Common Chemistry | |
| Heavy Atom Count | 65 | RDKit |
| Hydrogen Bond Acceptors | 17 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 291.82 Ų | RDKit |
| LogP | 0.871900000000005 | RDKit |
| 0.8719 | RDKit | |
| Molar Refractivity | 224.7149999999992 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9149 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 926.4875155280001 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
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MW = 927.09 g/mol. Edit any field — others recompute live.
