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Molecule
Anisomycin
CAS: 22862-76-6 · C14H19NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22862-76-6
- Molecular Formula
- C14H19NO4
- Molecular Mass
- 265.31 g/mol
Identifiers
CAS Registry Number
22862-76-6
SMILES
COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1
InChI Key
YKJYKKNCCRKFSL-RDBSUJKOSA-N
InChI
InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1
Names and Synonyms
- Anisomycin Common Name
- 3,4-Pyrrolidinediol, 2-[(4-methoxyphenyl)methyl]-, 3-acetate, (2R,3S,4S)- Synonym
- 3,4-Pyrrolidinediol, 2-[(4-methoxyphenyl)methyl]-, 3-acetate, [2R-(2α,3α,4β)]- Synonym
- Anisomycin Synonym
- 3,4-Pyrrolidinediol, 2-(p-methoxybenzyl)-, 3-acetate, (2R,3S,4S)- Synonym
- (2R,3S,4S)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate Synonym
- (2R,3S,4S)-2-(p-Methoxyphenylmethyl)-3-acetoxy-4-hydroxypyrrolidine Synonym
- Flagecidin Synonym
- (-)-Anisomycin Synonym
- Anisomycin, (-)- Synonym
- NSC 76712 Synonym
- Wuningmeisu C Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.31 g/mol | CAS Common Chemistry |
| 265.30899999999997 g/mol | RDKit | |
| 265.309 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Anisomycin | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1C(O)CNC1CC2=CC=C(OC)C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YKJYKKNCCRKFSL-RDBSUJKOSA-N | CAS Common Chemistry |
| Melting Point | 140.5 °C | CAS Common Chemistry |
| Name | (-)-Anisomycin | CAS Common Chemistry |
| Anisomycin | CAS Common Chemistry | |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.78999999999999 Ų | RDKit |
| 67.79 Ų | RDKit | |
| LogP | 0.5020999999999994 | RDKit |
| 0.5021 | RDKit | |
| Molar Refractivity | 70.04950000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 265.131408088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 265.31 g/mol. Edit any field — others recompute live.
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