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Molecule
Daucosterol
CAS: 474-58-8 · C35H60O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 474-58-8
- Molecular Formula
- C35H60O6
- Molecular Mass
- 576.86 g/mol
Identifiers
CAS Registry Number
474-58-8
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChI Key
NPJICTMALKLTFW-OFUAXYCQSA-N
InChI
InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
Names and Synonyms
- Daucosterol Synonym
- WA 184 Synonym
- β-D-Glucopyranoside, (3β)-stigmast-5-en-3-yl Synonym
- Stigmast-5-ene, 3β-(β-D-glucopyranosyloxy)- Synonym
- Daucosterin Synonym
- Stigmastane, β-D-glucopyranoside deriv. Synonym
- (3β)-Stigmast-5-en-3-yl β-D-glucopyranoside Synonym
- Daucosterol Synonym
- (-)-β-Sitosterol glucoside Synonym
- Stigmast-5-ene, 3-(β-D-glucopyranosyloxy)-, (3β)- Synonym
- Eleutheroside A Synonym
- β-Sitosterol D-glucopyranoside Synonym
- β-Sitosterol D-glucoside Synonym
- β-Sitosterol β-D-glucopyranoside Synonym
- β-Sitosterol O-glucoside Synonym
- β-Sitosteryl β-D-glucoside Synonym
- Alexandrin Synonym
- Sitosterol glucoside Synonym
- Sterolin Synonym
- β-Sitosterol glucoside Synonym
- 3-O-β-D-Glucopyranosylsitosterol Synonym
- Coriandrinol Synonym
- β-Sitosterol β-glucoside Synonym
- β-Sitosterol 3-O-glucoside Synonym
- β-Sitosterol monoglucoside Synonym
- Sitogluside Synonym
- β-Sitosteryl 3-β-D-glucoside Synonym
- Sitosterol D-glucoside Synonym
- Sitosteryl glucoside Synonym
- β-Sitosteryl 3-O-β-D-glucoside Synonym
- β-Sitosteryl glucoside Synonym
- β-Sitosterol 3-O-β-glucopyranoside Synonym
- β-Sitosterol O-β-D-glucoside Synonym
- β-Sitosteryl 3-glucoside Synonym
- Doursterol Synonym
- Stigmast-5-en-3β-yl β-D-glucopyranoside Synonym
- Sitosterol 3-O-β-D-glucopyranoside Synonym
- β-Sitosterol β-glucopyranoside Synonym
- β-Sitosteryl 3-O-glucoside Synonym
- Sitosteryl 3β-glucoside Synonym
- β-Sitosterol 3-O-β-D-glucopyranoside Synonym
- β-Sitosterol β-D-glycopyranoside Synonym
- β-Sitosterol β-D-glucoside Synonym
- β-Sitosterol glucopyranoside Synonym
- 3-(β-D-Glucopyranosyloxy)stigmast-5-ene Synonym
- 3-O-β-D-Glucopyranosyl-β-sitosterol Synonym
- β-Daucosterol Synonym
- 1513DMIa Synonym
- (-)-β-Sitosterol β-D-glucopyranoside Synonym
- β-Sitosterol 3-O-β-D-glucoside Synonym
- 3-O-β-D-Glucosyl-β-sitosterol Synonym
- 3β-D-Glucosyl-β-sitosterol Synonym
- Sitosteryl β-D-glucopyranoside Synonym
- β-Sitosterol 3-β-D-glucopyranoside Synonym
- β-Sitosteryl 3-O-β-D-glucopyranoside Synonym
- β-Sitosteryl β-D-glucopyranoside Synonym
- Sitosteryl 3β-D-glucopyranoside Synonym
- EU 4906 Synonym
- BSSG Synonym
- NSC 165962 Synonym
- Stigmast-5-en-3-β-glucopyranoside Synonym
- Sitosterol 3-O-β-glucoside Synonym
- β-Sitosterol-3-glucoside Synonym
- β-Daucosterin Synonym
- β-Sitosterol 3-O-D-glucoside Synonym
- Sitosterol 3-O-β-glucopyranoside Synonym
- 3-O-D-Glucopyranosyl-β-sitosterol Synonym
- Daucosterine Synonym
- Sitosterol glucopyranoside Synonym
- 3β-Sitoster-3-yl β-D-glucopyranoside Synonym
- Strumaroside Synonym
- β-Sitosterol 3-O-β-glucoside Synonym
- 3-(β-D-Glucopyranosyloxy)sitosterol Synonym
- AW 10 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 576.86 g/mol | CAS Common Chemistry |
| 576.8590000000002 g/mol | RDKit | |
| 576.859 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Daucosterol | CAS Common Chemistry |
| Canonical SMILES | OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(CC)C(C)C)C3(C)CC2)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NPJICTMALKLTFW-OFUAXYCQSA-N | CAS Common Chemistry |
| Melting Point | 290-295 °C | CAS Common Chemistry |
| Name | Daucosterol | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.38000000000001 Ų | RDKit |
| 99.38 Ų | RDKit | |
| LogP | 5.849000000000006 | RDKit |
| 5.849 | RDKit | |
| Molar Refractivity | 160.8501999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9429 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 576.4389896399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 576.86 g/mol. Edit any field — others recompute live.
