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Nilestriol
CAS: 39791-20-3 | C25H32O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
39791-20-3
Molecular Formula:
C25H32O3
Molecular Mass:
380.53 g/mol
Names and Synonyms:
Nilestriol
19-Norpregna-1,3,5(10)-trien-20-yne-16,17-diol, 3-(cyclopentyloxy)-, (16α,17α)-
(16α,17α)-3-(Cyclopentyloxy)-19-norpregna-1,3,5(10)-trien-20-yne-16,17-diol
17α-Ethynylestriol 3-cyclopentyl ether
3-Cyclopentyloxy-19-nor-17α-pregna-1,3,5(10)-trien-20-yne-16α,17β-diol
Nylestriol
EE3CPE
Nilestriol
WeiNiAn
Identifiers:
SMILES:
C#C[C@]1(O)[C@H](O)C[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C
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
Key Properties
Melting Point
162-165 °C @ Solvent: Diethyl ether, Hexane
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 | 380.53 g/mol | CAS Common Chemistry |
| 380.5280000000002 g/mol | RDKit | |
| 380.23514488399996 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 |
| Molar Refractivity | 109.11560000000007 | RDKit |
