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Androsta-2,16-Dien-17-Ol, 17-Acetate, (5Α)-
CAS: 50588-42-6 | C21H30O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50588-42-6
Molecular Formula:
C21H30O2
Molecular Mass:
314.47 g/mol
Names and Synonyms:
Androsta-2,16-Dien-17-Ol, 17-Acetate, (5Α)-
Androsta-2,16-dien-17-ol, 17-acetate, (5α)-
Androsta-2,16-dien-17-ol, acetate, (5α)-
17-Acetoxy-5α-androsta-2,16-diene
17-Acetoxy-5a-androsta-2,16-diene
Identifiers:
SMILES:
CC(=O)OC1=CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C
InChI:
InChI=1S/C21H30O2/c1-14(22)23-19-10-9-17-16-8-7-15-6-4-5-12-20(15,2)18(16)11-13-21(17,19)3/h4-5,10,15-18H,6-9,11-13H2,1-3H3/t15-,16+,17+,18+,20+,21+/m1/s1
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 | 314.47 g/mol | CAS Common Chemistry |
| 314.46900000000005 g/mol | RDKit | |
| 314.2245802 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CCC2C3CCC4CC=CCC4(C)C3CCC12C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H30O2/c1-14(22)23-19-10-9-17-16-8-7-15-6-4-5-12-20(15,2)18(16)11-13-21(17,19)3/h4-5,10,15-18H,6-9,11-13H2,1-3H3/t15-,16+,17+,18+,20+,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PEPMRHLQYPCJPR-KPKYYQPRSA-N | CAS Common Chemistry |
| Name | Androsta-2,16-dien-17-ol, 17-acetate, (5α)- | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 5.252100000000005 | RDKit |
| Molar Refractivity | 91.48200000000006 | RDKit |
