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Molecule
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
Identifiers
CAS Registry Number
3604-87-3
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 Key
UPEZCKBFRMILAV-JMZLNJERSA-N
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
Names and Synonyms
- Ecdysone Common Name
- Cholest-7-en-6-one, 2,3,14,22,25-pentahydroxy-, (2β,3β,5β,22R)- Synonym
- 5β-Cholest-7-en-6-one, 2β,3β,14,22,25-pentahydroxy-, (20S,22R)- Synonym
- (2β,3β,5β,22R)-2,3,14,22,25-Pentahydroxycholest-7-en-6-one Synonym
- Ecdysone Synonym
- α-Ecdysone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 464.64 g/mol | CAS Common Chemistry |
| 464.6430000000003 g/mol | RDKit | |
| 464.643 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 |
| 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 |
| 2.7391 | RDKit | |
| Molar Refractivity | 125.14200000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 464.31378912799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 464.64 g/mol. Edit any field — others recompute live.
