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Molecule
Astragaloside Iii
CAS: 84687-42-3 · C41H68O14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84687-42-3
- Molecular Formula
- C41H68O14
- Molecular Mass
- 784.98 g/mol
Identifiers
CAS Registry Number
84687-42-3
SMILES
CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1
InChI Key
FVFSMBDVZVUETN-BQAOMNQWSA-N
InChI
InChI=1S/C41H68O14/c1-35(2)24(53-34-30(26(46)21(45)17-51-34)54-33-29(49)28(48)27(47)22(16-42)52-33)9-11-41-18-40(41)13-12-37(5)32(39(7)10-8-25(55-39)36(3,4)50)20(44)15-38(37,6)23(40)14-19(43)31(35)41/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,37+,38-,39+,40-,41+/m0/s1
Names and Synonyms
- Astragaloside Iii Common Name
- β-D-Xylopyranoside, (3β,6α,16β,20R,24S)-20,24-epoxy-6,16,25-trihydroxy-9,19-cyclolanostan-3-yl 2-O-β-D-glucopyranosyl- Synonym
- (3β,6α,16β,20R,24S)-20,24-Epoxy-6,16,25-trihydroxy-9,19-cyclolanostan-3-yl 2-O-β-D-glucopyranosyl-β-D-xylopyranoside Synonym
- Astragaloside III Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 784.98 g/mol | CAS Common Chemistry |
| 784.981 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2C(O)C(O)COC2OC3CCC45CC65CCC7(C)C(C(O)CC7(C)C6CC(O)C4C3(C)C)C8(OC(CC8)C(O)(C)C)C)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C41H68O14/c1-35(2)24(53-34-30(26(46)21(45)17-51-34)54-33-29(49)28(48)27(47)22(16-42)52-33)9-11-41-18-40(41)13-12-37(5)32(39(7)10-8-25(55-39)36(3,4)50)20(44)15-38(37,6)23(40)14-19(43)31(35)41/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,37+,38-,39+,40-,41+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FVFSMBDVZVUETN-BQAOMNQWSA-N | CAS Common Chemistry |
| Name | Astragaloside III | CAS Common Chemistry |
| Heavy Atom Count | 55 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 228.21999999999994 Ų | RDKit |
| 228.22 Ų | RDKit | |
| LogP | 0.7241000000000037 | RDKit |
| 0.7241 | RDKit | |
| Molar Refractivity | 193.74019999999945 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 784.460906856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 784.98 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C41H68O14.
