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Tachysterol3
CAS: 17592-07-3 | C27H44O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17592-07-3
Molecular Formula:
C27H44O
Molecular Mass:
384.65 g/mol
Names and Synonyms:
Tachysterol3
3-Cyclohexen-1-ol, 3-[(1E)-2-[(1R,3aR,7aR)-1-[(1R)-1,5-dimethylhexyl]-2,3,3a,6,7,7a-hexahydro-7a-methyl-1H-inden-4-yl]ethenyl]-4-methyl-, (1S)-
Tachysterol3
9,10-Secocholesta-5(10),6,8-trien-3-ol, (3β,6E)-
(1S)-3-[(1E)-2-[(1R,3aR,7aR)-1-[(1R)-1,5-Dimethylhexyl]-2,3,3a,6,7,7a-hexahydro-7a-methyl-1H-inden-4-yl]ethenyl]-4-methyl-3-cyclohexen-1-ol
Identifiers:
SMILES:
CC1=C(/C=C/C2=CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)CC1
InChI:
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12+/t21-,24+,25-,26+,27-/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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.65 g/mol | CAS Common Chemistry |
| 384.6480000000002 g/mol | RDKit | |
| 384.33921602799995 g/mol | RDKit | |
| Canonical SMILES | OC1CC(C=CC2=CCCC3(C)C2CCC3C(C)CCCC(C)C)=C(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12+/t21-,24+,25-,26+,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YUGCAAVRZWBXEQ-FMCTZRJNSA-N | CAS Common Chemistry |
| Name | Tachysterol3 | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 7.619000000000009 | RDKit |
| Molar Refractivity | 121.18880000000009 | RDKit |
