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Molecule
Epoxomicin
CAS: 134381-21-8 · C28H50N4O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 134381-21-8
- Molecular Formula
- C28H50N4O7
- Molecular Mass
- 554.73 g/mol
Identifiers
CAS Registry Number
134381-21-8
SMILES
CC[C@H](C)[C@H](N=C(O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(O)=N[C@H](C(O)=N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)[C@@H](C)O
InChI Key
DOGIDQKFVLKMLQ-JTHVHQAWSA-N
InChI
InChI=1S/C28H50N4O7/c1-11-16(5)21(30-27(38)23(17(6)12-2)32(10)19(8)34)25(36)31-22(18(7)33)26(37)29-20(13-15(3)4)24(35)28(9)14-39-28/h15-18,20-23,33H,11-14H2,1-10H3,(H,29,37)(H,30,38)(H,31,36)/t16-,17-,18+,20-,21-,22-,23-,28+/m0/s1
Names and Synonyms
- Epoxomicin Synonym
- L-Threoninamide, N-acetyl-N-methyl-L-isoleucyl-L-isoleucyl-N-[(1S)-3-methyl-1-[[(2R)-2-methyl-2-oxiranyl]carbonyl]butyl]- Synonym
- L-Threoninamide, N-acetyl-N-methyl-L-isoleucyl-L-isoleucyl-N-[(1S)-3-methyl-1-[[(2R)-2-methyloxiranyl]carbonyl]butyl]- Synonym
- N-Acetyl-N-methyl-L-isoleucyl-L-isoleucyl-N-[(1S)-3-methyl-1-[[(2R)-2-methyl-2-oxiranyl]carbonyl]butyl]-L-threoninamide Synonym
- BU 4061T Synonym
- Epoxomicin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 554.73 g/mol | CAS Common Chemistry |
| 554.7290000000004 g/mol | RDKit | |
| 554.729 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Epoxomicin | CAS Common Chemistry |
| Canonical SMILES | O=C(NC(C(=O)C1(OC1)C)CC(C)C)C(NC(=O)C(NC(=O)C(N(C(=O)C)C)C(C)CC)C(C)CC)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H50N4O7/c1-11-16(5)21(30-27(38)23(17(6)12-2)32(10)19(8)34)25(36)31-22(18(7)33)26(37)29-20(13-15(3)4)24(35)28(9)14-39-28/h15-18,20-23,33H,11-14H2,1-10H3,(H,29,37)(H,30,38)(H,31,36)/t16-,17-,18+,20-,21-,22-,23-,28+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DOGIDQKFVLKMLQ-JTHVHQAWSA-N | CAS Common Chemistry |
| Name | Epoxomicin | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 167.91 Ų | RDKit |
| 164.38 Ų | chempirical lib | |
| LogP | 3.685700000000003 | RDKit |
| 3.6857 | RDKit | |
| Molar Refractivity | 153.1971999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8214 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 554.3679499399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 554.73 g/mol. Edit any field — others recompute live.
