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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.

External Resources

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

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