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Naltrexone
CAS: 16590-41-3 | C20H23NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16590-41-3
Molecular Formula:
C20H23NO4
Molecular Mass:
341.41 g/mol
Names and Synonyms:
Naltrexone
Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-, (5α)-
Morphinan-6-one, 17-(cyclopropylmethyl)-4,5α-epoxy-3,14-dihydroxy-
(5α)-17-(Cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-one
1-N-Cyclopropylmethyl-7,8-dihydro-14-hydroxynormorphinone
N-Cyclopropylmethylnoroxymorphone
Naltrexone
EN 1639
Depotrex
Nemexin
UM 792
Naltrel
Trexonil
Vivitrex
Vivitrol
(-)-Naltrexone
Identifiers:
SMILES:
O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChI:
InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
Key Properties
Melting Point
168-170 °C
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 | 341.41 g/mol | CAS Common Chemistry |
| 341.4070000000001 g/mol | RDKit | |
| 341.162708216 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC2(O)C3N(CCC42C5=C(OC14)C(O)=CC=C5C3)CC6CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N | CAS Common Chemistry |
| Melting Point | 168-170 °C | CAS Common Chemistry |
| Name | Naltrexone | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.0 Ų | RDKit |
| LogP | 1.5253999999999999 | RDKit |
| Molar Refractivity | 89.79760000000005 | RDKit |
