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Molecule
Spinasterol
CAS: 481-18-5 · C29H48O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 481-18-5
- Molecular Formula
- C29H48O
- Molecular Mass
- 412.70 g/mol
Identifiers
CAS Registry Number
481-18-5
SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChI Key
JZVFJDZBLUFKCA-FXIAWGAOSA-N
InChI
InChI=1S/C29H48O/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/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1
Names and Synonyms
- Spinasterol Synonym
- Stigmasta-7,22-dien-3-ol, (3β,5α,22E)- Synonym
- 5α-Stigmasta-7,22-dien-3β-ol, (E)- Synonym
- 5α-Stigmasta-7,22-dien-3β-ol Synonym
- (3β,5α,22E)-Stigmasta-7,22-dien-3-ol Synonym
- Bessisterol Synonym
- Hitodesterol Synonym
- α-Spinasterin Synonym
- Spinasterol Synonym
- α-Spinasterol Synonym
- Δ7,22-Stigmastan-3β-ol Synonym
- Stigmasta-7,22-dien-3β-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 412.70 g/mol | CAS Common Chemistry |
| 412.7020000000003 g/mol | RDKit | |
| 412.702 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Spinasterol | CAS Common Chemistry |
| Canonical SMILES | OC1CCC2(C)C3C(=CCC2C1)C4CCC(C(C=CC(CC)C(C)C)C)C4(C)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C29H48O/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/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JZVFJDZBLUFKCA-FXIAWGAOSA-N | CAS Common Chemistry |
| Melting Point | 168-169 °C | CAS Common Chemistry |
| Name | α-Spinasterol | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 7.8008000000000095 | RDKit |
| 7.8008 | RDKit | |
| Molar Refractivity | 128.1228000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8621 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 412.370516156 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 = 412.70 g/mol. Edit any field — others recompute live.
