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Molecule
20-Hydroxyecdysone
CAS: 5289-74-7 · C27H44O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5289-74-7
- Molecular Formula
- C27H44O7
- Molecular Mass
- 480.64 g/mol
Identifiers
CAS Registry Number
5289-74-7
SMILES
CC(C)(O)CC[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 Key
NKDFYOWSKOHCCO-YPVLXUMRSA-N
InChI
InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
Names and Synonyms
- 20-Hydroxyecdysone Synonym
- Cholest-7-en-6-one, 2,3,14,20,22,25-hexahydroxy-, (2β,3β,5β,22R)- Synonym
- 5β-Cholest-7-en-6-one, 2β,3β,14,20,22,25-hexahydroxy-, (22R)- Synonym
- 5β-Cholest-7-en-6-one, 2β,3β,14,20,22β,25-hexahydroxy- Synonym
- (2β,3β,5β,22R)-2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one Synonym
- Ecdysterone Synonym
- Crustecdysone Synonym
- Isoinokosterone Synonym
- 20-Hydroxyecdysone Synonym
- β-Ecdysone Synonym
- Polypodine A Synonym
- 20-Hydroxy-α-ecdysone Synonym
- Commisterone Synonym
- THE 7 Synonym
- Ecdysteron Synonym
- Crustecdyson Synonym
- Viticosterone Synonym
- β-Ecdysterone Synonym
- Ecdysone Synonym
- Polypodine C Synonym
- Polypodin C Synonym
- Polypodin A Synonym
- 20R-Hydroxyecdysone Synonym
- Ekdisten Synonym
- (+)-Ecdysterone Synonym
- Ecdysten Synonym
- 2β,3β,14α,20β,22α,25-Hexahydroxycholest-7-en-6-one Synonym
- β-Ecydisone Synonym
- (+)-20-Hydroxyecdysone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 480.64 g/mol | CAS Common Chemistry |
| 480.64200000000034 g/mol | RDKit | |
| 480.642 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CCC(O)(C)C)C4(C)CC(O)C(O)CC14 | CAS Common Chemistry |
| InChI | InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NKDFYOWSKOHCCO-YPVLXUMRSA-N | CAS Common Chemistry |
| Melting Point | 242 °C (decomp) | CAS Common Chemistry |
| Name | 20-Hydroxyecdysone | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 138.45000000000002 Ų | RDKit |
| 138.45 Ų | RDKit | |
| LogP | 1.8539999999999994 | RDKit |
| 1.854 | RDKit | |
| Molar Refractivity | 126.60180000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 480.3087037479999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 480.64 g/mol. Edit any field — others recompute live.
