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Spinasterol
CAS: 481-18-5 | C29H48O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
481-18-5
Molecular Formula:
C29H48O
Molecular Mass:
412.70 g/mol
Names and Synonyms:
Spinasterol
Stigmasta-7,22-dien-3-ol, (3β,5α,22E)-
5α-Stigmasta-7,22-dien-3β-ol, (E)-
5α-Stigmasta-7,22-dien-3β-ol
(3β,5α,22E)-Stigmasta-7,22-dien-3-ol
Bessisterol
Hitodesterol
α-Spinasterin
Spinasterol
α-Spinasterol
Δ7,22-Stigmastan-3β-ol
Stigmasta-7,22-dien-3β-ol
Identifiers:
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:
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
Key Properties
Melting Point
168-169 °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 | 412.70 g/mol | CAS Common Chemistry |
| 412.7020000000003 g/mol | RDKit | |
| 412.370516156 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 |
| 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 |
| Molar Refractivity | 128.1228000000001 | RDKit |
