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Molecule
Nilestriol
CAS: 39791-20-3 · C25H32O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39791-20-3
- Molecular Formula
- C25H32O3
- Molecular Mass
- 380.53 g/mol
Identifiers
CAS Registry Number
39791-20-3
SMILES
C#C[C@]1(O)[C@H](O)C[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C
InChI Key
CHZJRGNDJLJLAW-RIQJQHKOSA-N
InChI
InChI=1S/C25H32O3/c1-3-25(27)23(26)15-22-21-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)20(21)12-13-24(22,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3/t20-,21-,22+,23-,24+,25+/m1/s1
Names and Synonyms
- Nilestriol Synonym
- 19-Norpregna-1,3,5(10)-trien-20-yne-16,17-diol, 3-(cyclopentyloxy)-, (16α,17α)- Synonym
- (16α,17α)-3-(Cyclopentyloxy)-19-norpregna-1,3,5(10)-trien-20-yne-16,17-diol Synonym
- 17α-Ethynylestriol 3-cyclopentyl ether Synonym
- 3-Cyclopentyloxy-19-nor-17α-pregna-1,3,5(10)-trien-20-yne-16α,17β-diol Synonym
- Nylestriol Synonym
- EE3CPE Synonym
- Nilestriol Synonym
- WeiNiAn Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.53 g/mol | CAS Common Chemistry |
| 380.5280000000002 g/mol | RDKit | |
| 380.528 g/mol | RDKit | |
| Canonical SMILES | C#CC1(O)C(O)CC2C3CCC4=CC(OC5CCCC5)=CC=C4C3CCC21C | CAS Common Chemistry |
| InChI | InChI=1S/C25H32O3/c1-3-25(27)23(26)15-22-21-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)20(21)12-13-24(22,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3/t20-,21-,22+,23-,24+,25+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CHZJRGNDJLJLAW-RIQJQHKOSA-N | CAS Common Chemistry |
| Melting Point | 162-165 °C @ Solvent: Diethyl ether, Hexane | CAS Common Chemistry |
| Name | Nilestriol | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 4.199200000000004 | RDKit |
| 4.1992 | RDKit | |
| Molar Refractivity | 109.11560000000007 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.68 | RDKit |
| Exact Mass | 380.23514488399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 380.53 g/mol. Edit any field — others recompute live.
