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Stigmasterol 3-O-Β-D-Glucopyranoside
CAS: 19716-26-8 | C35H58O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19716-26-8
Molecular Formula:
C35H58O6
Molecular Mass:
574.84 g/mol
Names and Synonyms:
Stigmasterol 3-O-Β-D-Glucopyranoside
β-D-Glucopyranoside, (3β,22E)-stigmasta-5,22-dien-3-yl
Stigmasta-5,22-diene, 3β-(β-D-glucopyranosyloxy)-
Stigmastane, β-D-glucopyranoside deriv.
(3β,22E)-Stigmasta-5,22-dien-3-yl β-D-glucopyranoside
Stigmasterol 3-O-β-D-glucopyranoside
Stigmasteryl β-glucoside
Stigmasterol glucoside
Stigmasterol β-D-glucoside
Stigmasteryl D-glucoside
Stigmasteryl β-D-glucopyranoside
Stigmasterol 3-β-D-glucopyranoside
Stigmasterol β-glucopyranoside
Stigmasterol β-D-glucopyranoside
Stigmasterol 3-O-glucoside
Stigmasterol 3-O-β-D-glucoside
Δ5-Stigmasterol 3-O-β-D-glucopyranoside
β-Stigmasteryl 3-O-β-D-glucopyranoside
3-O-β-D-Glucopyranosylstigmasterol
Stigma-5,22-dien-3-β-D-glucopyranoside
Stigmasterol O-glucoside
3-O-β-D-Glucopyranosyl-β-stigmasterol
Stigmasta-5,22-diene-3-O-β-D-glucopyranoside
β-Stigmasterol-3-O-β-D-glucopyranoside
Identifiers:
SMILES:
CC[C@H](/C=C/[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/C35H58O6/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/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
Key Properties
Melting Point
299 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 574.84 g/mol | CAS Common Chemistry |
| 574.8430000000002 g/mol | RDKit | |
| 574.423339576 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(CC)C(C)C)C)C3(C)CC2)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C35H58O6/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/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VWDLOXMZIGUBKM-AUGXRQBFSA-N | CAS Common Chemistry |
| Melting Point | 299 °C | CAS Common Chemistry |
| Name | Stigmasterol 3-O-β-D-glucopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.38000000000001 Ų | RDKit |
| LogP | 5.625000000000005 | RDKit |
| Molar Refractivity | 160.7561999999998 | RDKit |
