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Molecule
Beta-Sitosterol
CAS: 83-46-5 · C29H50O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 83-46-5
- Molecular Formula
- C29H50O
- Molecular Mass
- 414.72 g/mol
Identifiers
CAS Registry Number
83-46-5
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChI Key
KZJWDPNRJALLNS-VJSFXXLFSA-N
InChI
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
Names and Synonyms
- Beta-Sitosterol Synonym
- Stigmast-5-en-3-ol, (3β)- Synonym
- Stigmast-5-en-3β-ol Synonym
- Nimbosterol Synonym
- (3β)-Stigmast-5-en-3-ol Synonym
- Cupreol Synonym
- α-Dihydrofucosterol Synonym
- 22,23-Dihydrostigmasterol Synonym
- Quebrachol Synonym
- Rhamnol Synonym
- β-Sitosterol Synonym
- Stigmasterol, 22,23-dihydro- Synonym
- Angelicin (steroid) Synonym
- Cinchol Synonym
- SKF 14463 Synonym
- Sitosterol Synonym
- Angelicin Synonym
- β-Sitosterin Synonym
- 24α-Ethylcholesterol Synonym
- Δ5-Stigmasten-3β-ol Synonym
- (24R)-Ethylcholest-5-en-3β-ol Synonym
- Azuprostat Synonym
- Sobatum Synonym
- (-)-β-Sitosterol Synonym
- (24R)-Stigmast-5-en-3β-ol Synonym
- Rhammol Synonym
- Sito-Lande Synonym
- Harzol Synonym
- α-Phytosterol Synonym
- Prostasal Synonym
- NSC 18173 Synonym
- NSC 49083 Synonym
- NSC 8096 Synonym
- Betaprost Synonym
- Inmunicin MAYMO Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.72 g/mol | CAS Common Chemistry |
| 414.7180000000003 g/mol | RDKit | |
| 414.718 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9417 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Beta-Sitosterol | CAS Common Chemistry |
| Canonical SMILES | OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KZJWDPNRJALLNS-VJSFXXLFSA-N | CAS Common Chemistry |
| Melting Point | 140 °C | CAS Common Chemistry |
| Name | (-)-β-Sitosterol | CAS Common Chemistry |
| beta-Sitosterol | CAS Common Chemistry | |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 8.02480000000001 | RDKit |
| 8.0248 | RDKit | |
| Molar Refractivity | 128.2168000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.931 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 414.38616622 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
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
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MW = 414.72 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
