Back to Search
Atpenin A 5
CAS: 119509-24-9 | C15H21Cl2NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119509-24-9
Molecular Formula:
C15H21Cl2NO5
Molecular Mass:
366.24 g/mol
Names and Synonyms:
Atpenin A 5
2(1H)-Pyridinone, 3-[(2S,4S,5R)-5,6-dichloro-2,4-dimethyl-1-oxohexyl]-4-hydroxy-5,6-dimethoxy-
2(1H)-Pyridinone, 3-(5,6-dichloro-2,4-dimethyl-1-oxohexyl)-4-hydroxy-5,6-dimethoxy-, [2S-(2R*,4R*,5S*)]-
3-[(2S,4S,5R)-5,6-Dichloro-2,4-dimethyl-1-oxohexyl]-4-hydroxy-5,6-dimethoxy-2(1H)-pyridinone
Atpenin A 5
FO 125A5
Antibiotic FO 125A5
Identifiers:
SMILES:
COc1nc(O)c(C(=O)[C@@H](C)C[C@H](C)[C@@H](Cl)CCl)c(O)c1OC
InChI:
InChI=1S/C15H21Cl2NO5/c1-7(9(17)6-16)5-8(2)11(19)10-12(20)13(22-3)15(23-4)18-14(10)21/h7-9H,5-6H2,1-4H3,(H2,18,20,21)/t7-,8-,9-/m0/s1
Key Properties
Melting Point
83-85 °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 | 366.24 g/mol | CAS Common Chemistry |
| 366.2410000000001 g/mol | RDKit | |
| 365.07967813199997 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(OC)=C(OC)C(O)=C1C(=O)C(C)CC(C)C(Cl)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C15H21Cl2NO5/c1-7(9(17)6-16)5-8(2)11(19)10-12(20)13(22-3)15(23-4)18-14(10)21/h7-9H,5-6H2,1-4H3,(H2,18,20,21)/t7-,8-,9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OVULNOOPECCZRG-CIUDSAMLSA-N | CAS Common Chemistry |
| Melting Point | 83-85 °C | CAS Common Chemistry |
| Name | Atpenin A 5 | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.88000000000001 Ų | RDKit |
| LogP | 3.201200000000002 | RDKit |
| Molar Refractivity | 88.30710000000003 | RDKit |
