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Molecule
Astragaloside Ii
CAS: 84676-89-1 · C43H70O15
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84676-89-1
- Molecular Formula
- C43H70O15
- Molecular Mass
- 827.02 g/mol
Identifiers
CAS Registry Number
84676-89-1
SMILES
CC(=O)O[C@H]1[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](O)[C@@H]1O
InChI Key
AYWNHWGQTMCQIV-PENCHUSISA-N
InChI
InChI=1S/C43H70O15/c1-20(45)54-32-28(48)22(47)18-53-36(32)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-35-31(51)30(50)29(49)24(17-44)56-35/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23-,24+,25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35+,36-,39+,40-,41+,42-,43+/m0/s1
Names and Synonyms
- Astragaloside Ii Common Name
- β-D-Glucopyranoside, (3β,6α,16β,20R,24S)-3-[(2-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-O-Acetyl-β-D-xylopyranosyl)oxy]-20,24-epoxy-16,25-dihydroxy-9,19-cyclolanostan-6-yl β-D-glucopyranoside Synonym
- Astragaloside II Synonym
- Astrasieversianin VIII Synonym
- NSC 641295 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 827.02 g/mol | CAS Common Chemistry |
| 827.0180000000005 g/mol | RDKit | |
| 827.018 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(O)C(O)COC1OC2CCC34CC54CCC6(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)C | CAS Common Chemistry |
| InChI | InChI=1S/C43H70O15/c1-20(45)54-32-28(48)22(47)18-53-36(32)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-35-31(51)30(50)29(49)24(17-44)56-35/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23-,24+,25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35+,36-,39+,40-,41+,42-,43+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AYWNHWGQTMCQIV-PENCHUSISA-N | CAS Common Chemistry |
| Name | Astragaloside II | CAS Common Chemistry |
| Heavy Atom Count | 58 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 234.28999999999996 Ų | RDKit |
| 234.29 Ų | RDKit | |
| LogP | 1.2949000000000035 | RDKit |
| 1.2949 | RDKit | |
| Molar Refractivity | 203.28739999999934 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9767 | RDKit |
| 0.98 | chempirical lib | |
| Exact Mass | 826.47147154 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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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 = 827.02 g/mol. Edit any field — others recompute live.
