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Molecule
Midecamycin A1
CAS: 35457-80-8 · C41H67NO15
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 35457-80-8
- Molecular Formula
- C41H67NO15
- Molecular Mass
- 813.98 g/mol
Identifiers
CAS Registry Number
35457-80-8
SMILES
CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC
InChI Key
DMUAPQTXSSNEDD-QALJCMCCSA-N
InChI
InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1
Names and Synonyms
- Midecamycin A1 Synonym
- Leucomycin V, 3,4B-dipropanoate Synonym
- Oxacyclohexadecane, leucomycin V deriv. Synonym
- Antibiotic SF 837 Synonym
- SF 837 Synonym
- Mydecamycin Synonym
- YL 704B1 Synonym
- Midecamycin Synonym
- Medemycin Synonym
- Antibiotic YL 704B1 Synonym
- Turimycin P3 Synonym
- Antibiotic SF 837A1 Synonym
- Midecamycin A1 Synonym
- Platenomycin B1 Synonym
- Medecamycin A1 Synonym
- SF 837A1 Synonym
- Medemycin A1 Synonym
- Mydecamycin A1 Synonym
- Espinomycin A Synonym
- Aboren Synonym
- Midecin Synonym
- Myoxam Synonym
- Normicina Synonym
- Rubimycin Synonym
- Momicine Synonym
- NSC 154011 Synonym
- Macropen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 813.98 g/mol | CAS Common Chemistry |
| 813.9790000000002 g/mol | RDKit | |
| 813.979 g/mol | RDKit | |
| Canonical SMILES | O=CCC1CC(C)C(O)C=CC=CCC(OC(=O)CC(OC(=O)CC)C(OC)C1OC2OC(C)C(OC3OC(C)C(OC(=O)CC)C(O)(C)C3)C(N(C)C)C2O)C | CAS Common Chemistry |
| InChI | InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DMUAPQTXSSNEDD-QALJCMCCSA-N | CAS Common Chemistry |
| Melting Point | 155-156 °C | CAS Common Chemistry |
| Name | Midecamycin A1 | CAS Common Chemistry |
| Heavy Atom Count | 57 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 206.04999999999998 Ų | RDKit |
| 206.05 Ų | RDKit | |
| 205.82 Ų | chempirical lib | |
| LogP | 2.7674000000000056 | RDKit |
| 2.7674 | RDKit | |
| Molar Refractivity | 205.30439999999922 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8049 | RDKit |
| 0.8 | chempirical lib | |
| Exact Mass | 813.451070444 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 |
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200 ppm
180
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0 ppm
| 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 = 813.98 g/mol. Edit any field — others recompute live.
