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Molecule
Stigmasterol 3-O-Β-D-Glucopyranoside
CAS: 19716-26-8 · C35H58O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19716-26-8
- Molecular Formula
- C35H58O6
- Molecular Mass
- 574.84 g/mol
Identifiers
CAS Registry Number
19716-26-8
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 Key
VWDLOXMZIGUBKM-AUGXRQBFSA-N
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
Names and Synonyms
- Stigmasterol 3-O-Β-D-Glucopyranoside Common Name
- β-D-Glucopyranoside, (3β,22E)-stigmasta-5,22-dien-3-yl Synonym
- Stigmasta-5,22-diene, 3β-(β-D-glucopyranosyloxy)- Synonym
- Stigmastane, β-D-glucopyranoside deriv. Synonym
- (3β,22E)-Stigmasta-5,22-dien-3-yl β-D-glucopyranoside Synonym
- Stigmasterol 3-O-β-D-glucopyranoside Synonym
- Stigmasteryl β-glucoside Synonym
- Stigmasterol glucoside Synonym
- Stigmasterol β-D-glucoside Synonym
- Stigmasteryl D-glucoside Synonym
- Stigmasteryl β-D-glucopyranoside Synonym
- Stigmasterol 3-β-D-glucopyranoside Synonym
- Stigmasterol β-glucopyranoside Synonym
- Stigmasterol β-D-glucopyranoside Synonym
- Stigmasterol 3-O-glucoside Synonym
- Stigmasterol 3-O-β-D-glucoside Synonym
- Δ5-Stigmasterol 3-O-β-D-glucopyranoside Synonym
- β-Stigmasteryl 3-O-β-D-glucopyranoside Synonym
- 3-O-β-D-Glucopyranosylstigmasterol Synonym
- Stigma-5,22-dien-3-β-D-glucopyranoside Synonym
- Stigmasterol O-glucoside Synonym
- 3-O-β-D-Glucopyranosyl-β-stigmasterol Synonym
- Stigmasta-5,22-diene-3-O-β-D-glucopyranoside Synonym
- β-Stigmasterol-3-O-β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 574.84 g/mol | CAS Common Chemistry |
| 574.8430000000002 g/mol | RDKit | |
| 574.843 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 |
| 99.38 Ų | RDKit | |
| LogP | 5.625000000000005 | RDKit |
| 5.625 | RDKit | |
| Molar Refractivity | 160.7561999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8857 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 574.423339576 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 |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 574.84 g/mol. Edit any field — others recompute live.
