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Molecule
Astragaloside I
CAS: 84680-75-1 · C45H72O16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84680-75-1
- Molecular Formula
- C45H72O16
- Molecular Mass
- 869.06 g/mol
Identifiers
CAS Registry Number
84680-75-1
SMILES
CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O
InChI Key
KXHCYYSIAXMSPA-OOCCOBHWSA-N
InChI
InChI=1S/C45H72O16/c1-21(47)56-33-24(50)19-55-38(34(33)57-22(2)48)60-28-11-13-45-20-44(45)15-14-41(7)35(43(9)12-10-29(61-43)40(5,6)54)23(49)17-42(41,8)27(44)16-25(36(45)39(28,3)4)58-37-32(53)31(52)30(51)26(18-46)59-37/h23-38,46,49-54H,10-20H2,1-9H3/t23-,24+,25-,26+,27-,28-,29-,30+,31-,32+,33-,34+,35-,36-,37+,38-,41+,42-,43+,44-,45+/m0/s1
Names and Synonyms
- Astragaloside I Common Name
- β-D-Glucopyranoside, (3β,6α,16β,20R,24S)-3-[(2,3-di-O-acetyl-β-D-xylopyranosyl)oxy]-20,24-epoxy-16,25-dihydroxy-9,19-cyclolanostan-6-yl Synonym
- 1H,19H-Cyclopropa[9,10]cyclopenta[a]phenanthrene, β-D-glucopyranoside deriv. Synonym
- 9,19-Cyclolanostane, β-D-glucopyranoside deriv. Synonym
- (3β,6α,16β,20R,24S)-3-[(2,3-Di-O-acetyl-β-D-xylopyranosyl)oxy]-20,24-epoxy-16,25-dihydroxy-9,19-cyclolanostan-6-yl β-D-glucopyranoside Synonym
- Astragaloside I Synonym
- Astrasieversianin IV Synonym
- Cyclosieversioside B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 869.06 g/mol | CAS Common Chemistry |
| 869.0550000000004 g/mol | RDKit | |
| 869.055 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(O)COC(OC2CCC34CC54CCC6(C)C(C(O)CC6(C)C5CC(OC7OC(CO)C(O)C(O)C7O)C3C2(C)C)C8(OC(CC8)C(O)(C)C)C)C1OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C45H72O16/c1-21(47)56-33-24(50)19-55-38(34(33)57-22(2)48)60-28-11-13-45-20-44(45)15-14-41(7)35(43(9)12-10-29(61-43)40(5,6)54)23(49)17-42(41,8)27(44)16-25(36(45)39(28,3)4)58-37-32(53)31(52)30(51)26(18-46)59-37/h23-38,46,49-54H,10-20H2,1-9H3/t23-,24+,25-,26+,27-,28-,29-,30+,31-,32+,33-,34+,35-,36-,37+,38-,41+,42-,43+,44-,45+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KXHCYYSIAXMSPA-OOCCOBHWSA-N | CAS Common Chemistry |
| Name | Astragaloside I | CAS Common Chemistry |
| Heavy Atom Count | 61 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 240.35999999999996 Ų | RDKit |
| 240.36 Ų | RDKit | |
| LogP | 1.8657000000000035 | RDKit |
| 1.8657 | RDKit | |
| Molar Refractivity | 212.83459999999928 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9556 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 868.4820362240002 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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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.
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MW = 869.06 g/mol. Edit any field — others recompute live.
