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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 Weight:
576.8590000000002 g/mol
Names and Synonyms:
Daucosterol
WA 184
β-D-Glucopyranoside, (3β)-stigmast-5-en-3-yl
Stigmast-5-ene, 3β-(β-D-glucopyranosyloxy)-
Daucosterin
Stigmastane, β-D-glucopyranoside deriv.
(3β)-Stigmast-5-en-3-yl β-D-glucopyranoside
Daucosterol
(-)-β-Sitosterol glucoside
Stigmast-5-ene, 3-(β-D-glucopyranosyloxy)-, (3β)-
Eleutheroside A
β-Sitosterol D-glucopyranoside
β-Sitosterol D-glucoside
β-Sitosterol β-D-glucopyranoside
β-Sitosterol O-glucoside
β-Sitosteryl β-D-glucoside
Alexandrin
Sitosterol glucoside
Sterolin
β-Sitosterol glucoside
3-O-β-D-Glucopyranosylsitosterol
Coriandrinol
β-Sitosterol β-glucoside
β-Sitosterol 3-O-glucoside
β-Sitosterol monoglucoside
Sitogluside
β-Sitosteryl 3-β-D-glucoside
Sitosterol D-glucoside
Sitosteryl glucoside
β-Sitosteryl 3-O-β-D-glucoside
β-Sitosteryl glucoside
β-Sitosterol 3-O-β-glucopyranoside
β-Sitosterol O-β-D-glucoside
β-Sitosteryl 3-glucoside
Doursterol
Stigmast-5-en-3β-yl β-D-glucopyranoside
Sitosterol 3-O-β-D-glucopyranoside
β-Sitosterol β-glucopyranoside
β-Sitosteryl 3-O-glucoside
Sitosteryl 3β-glucoside
β-Sitosterol 3-O-β-D-glucopyranoside
β-Sitosterol β-D-glycopyranoside
β-Sitosterol β-D-glucoside
β-Sitosterol glucopyranoside
3-(β-D-Glucopyranosyloxy)stigmast-5-ene
3-O-β-D-Glucopyranosyl-β-sitosterol
β-Daucosterol
1513DMIa
(-)-β-Sitosterol β-D-glucopyranoside
β-Sitosterol 3-O-β-D-glucoside
3-O-β-D-Glucosyl-β-sitosterol
3β-D-Glucosyl-β-sitosterol
Sitosteryl β-D-glucopyranoside
β-Sitosterol 3-β-D-glucopyranoside
β-Sitosteryl 3-O-β-D-glucopyranoside
β-Sitosteryl β-D-glucopyranoside
Sitosteryl 3β-D-glucopyranoside
EU 4906
BSSG
NSC 165962
Stigmast-5-en-3-β-glucopyranoside
Sitosterol 3-O-β-glucoside
β-Sitosterol-3-glucoside
β-Daucosterin
β-Sitosterol 3-O-D-glucoside
Sitosterol 3-O-β-glucopyranoside
3-O-D-Glucopyranosyl-β-sitosterol
Daucosterine
Sitosterol glucopyranoside
3β-Sitoster-3-yl β-D-glucopyranoside
Strumaroside
β-Sitosterol 3-O-β-glucoside
3-(β-D-Glucopyranosyloxy)sitosterol
AW 10
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 576.8590000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 576.4389896399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 41 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 9 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 99.38000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 5.849000000000006 | RDKit |
| molecular_mass | 576.86 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Daucosterol None | Legacy Database |
| cas-canonical-smile | OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(CC)C(C)C)C3(C)CC2)C(O)C(O)C1O None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=NPJICTMALKLTFW-OFUAXYCQSA-N None | Legacy Database |
| cas-melting-point | 290-295 °C None | Legacy Database |
| cas-name | Daucosterol None | Legacy Database |
| wikipedia-name | Daucosterol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 160.8501999999998 | RDKit |
