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Cyasterone
CAS: 17086-76-9 | C29H44O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17086-76-9
Molecular Formula:
C29H44O8
Molecular Mass:
520.66 g/mol
Names and Synonyms:
Cyasterone
Stigmast-7-en-26-oic acid, 2,3,14,20,22,28-hexahydroxy-6-oxo-, γ-lactone, (2β,3β,5β,22R,24S,25S,28R)-
5β-Stigmast-7-en-26-oic acid, 2β,3β,14,20,22,28-hexahydroxy-6-oxo-, γ-lactone, (22R,24S,25S,28R)-
Cyasterone
Cyasteron
Identifiers:
SMILES:
C[C@@H]1C(=O)O[C@H](C)[C@H]1C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChI:
InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
Key Properties
Melting Point
164-166 °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 | 520.66 g/mol | CAS Common Chemistry |
| 520.6630000000004 g/mol | RDKit | |
| 520.303618368 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C)C(CC(O)C(O)(C)C2CCC3(O)C4=CC(=O)C5CC(O)C(O)CC5(C)C4CCC23C)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NEFYSBQJYCICOG-YSEUJXISSA-N | CAS Common Chemistry |
| Melting Point | 164-166 °C | CAS Common Chemistry |
| Name | Cyasterone | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 144.52 Ų | RDKit |
| LogP | 1.8905999999999992 | RDKit |
| Molar Refractivity | 133.89499999999998 | RDKit |
