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Molecule
(17Β)-17-[[(Cyclohexylmethoxy)Carbonyl]Oxy]Estra-4,9,11-Trien-3-One
CAS: 23454-33-3 · C26H34O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23454-33-3
- Molecular Formula
- C26H34O4
- Molecular Mass
- 410.55 g/mol
Identifiers
CAS Registry Number
23454-33-3
SMILES
C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)OCC1CCCCC1
InChI Key
GQJSFWYQKNQCIK-APFRJGHOSA-N
InChI
InChI=1S/C26H34O4/c1-26-14-13-21-20-10-8-19(27)15-18(20)7-9-22(21)23(26)11-12-24(26)30-25(28)29-16-17-5-3-2-4-6-17/h13-15,17,22-24H,2-12,16H2,1H3/t22-,23+,24+,26+/m1/s1
Names and Synonyms
- (17Β)-17-[[(Cyclohexylmethoxy)Carbonyl]Oxy]Estra-4,9,11-Trien-3-One Systematic Name
- Estra-4,9,11-trien-3-one, 17-[[(cyclohexylmethoxy)carbonyl]oxy]-, (17β)- Synonym
- Estra-4,9,11-trien-3-one, 17β-hydroxy-, cyclohexylmethyl carbonate Synonym
- Carbonic acid, cyclohexylmethyl ester, ester with 17β-hydroxyestra-4,9,11-trien-3-one Synonym
- Cyclohexanemethanol, hydrogen carbonate, ester with 17β-hydroxyestra-4,9,11-trien-3-one Synonym
- (17β)-17-[[(Cyclohexylmethoxy)carbonyl]oxy]estra-4,9,11-trien-3-one Synonym
- RU 2580 Synonym
- Trenbolone hexahydrobenzyl carbonate Synonym
- Trenbolone cyclohexylmethyl carbonate Synonym
- Parabolan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 410.55 g/mol | CAS Common Chemistry |
| 410.5540000000003 g/mol | RDKit | |
| 410.554 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1CCCCC1)OC2CCC3C4C(C=CC23C)=C5C(=CC(=O)CC5)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C26H34O4/c1-26-14-13-21-20-10-8-19(27)15-18(20)7-9-22(21)23(26)11-12-24(26)30-25(28)29-16-17-5-3-2-4-6-17/h13-15,17,22-24H,2-12,16H2,1H3/t22-,23+,24+,26+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GQJSFWYQKNQCIK-APFRJGHOSA-N | CAS Common Chemistry |
| Melting Point | 90-95 °C | CAS Common Chemistry |
| Name | (17β)-17-[[(Cyclohexylmethoxy)carbonyl]oxy]estra-4,9,11-trien-3-one | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 6.070500000000007 | RDKit |
| 6.0705 | RDKit | |
| 6.33 | chempirical lib | |
| Molar Refractivity | 114.84100000000008 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6923 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 410.24570956799994 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
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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 = 410.55 g/mol. Edit any field — others recompute live.
