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Ecdysone
CAS: 3604-87-3 | C27H44O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3604-87-3
Molecular Formula:
C27H44O6
Molecular Mass:
464.64 g/mol
Names and Synonyms:
Ecdysone
Cholest-7-en-6-one, 2,3,14,22,25-pentahydroxy-, (2β,3β,5β,22R)-
5β-Cholest-7-en-6-one, 2β,3β,14,22,25-pentahydroxy-, (20S,22R)-
(2β,3β,5β,22R)-2,3,14,22,25-Pentahydroxycholest-7-en-6-one
Ecdysone
α-Ecdysone
Identifiers:
SMILES:
C[C@H]([C@H](O)CCC(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/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1
Key Properties
Melting Point
242 °C @ Solvent: Water, Tetrahydrofuran, Ligroine
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 | 464.64 g/mol | CAS Common Chemistry |
| 464.6430000000003 g/mol | RDKit | |
| 464.31378912799994 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ecdysone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C2C(CCC3(C)C(CCC23O)C(C)C(O)CCC(O)(C)C)C4(C)CC(O)C(O)CC14 | CAS Common Chemistry |
| InChI | InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UPEZCKBFRMILAV-JMZLNJERSA-N | CAS Common Chemistry |
| Melting Point | 242 °C @ Solvent: Water, Tetrahydrofuran, Ligroine | CAS Common Chemistry |
| Name | α-Ecdysone | CAS Common Chemistry |
| Ecdysone | CAS Common Chemistry | |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 118.22 Ų | RDKit |
| LogP | 2.7391000000000005 | RDKit |
| Molar Refractivity | 125.14200000000004 | RDKit |
