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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
Names and Synonyms:
Midecamycin A1
Leucomycin V, 3,4B-dipropanoate
Oxacyclohexadecane, leucomycin V deriv.
Antibiotic SF 837
SF 837
Mydecamycin
YL 704B1
Midecamycin
Medemycin
Antibiotic YL 704B1
Turimycin P3
Antibiotic SF 837A1
Midecamycin A1
Platenomycin B1
Medecamycin A1
SF 837A1
Medemycin A1
Mydecamycin A1
Espinomycin A
Aboren
Midecin
Myoxam
Normicina
Rubimycin
Momicine
NSC 154011
Macropen
Identifiers:
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:
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
Key Properties
Melting Point
155-156 °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 | 813.98 g/mol | CAS Common Chemistry |
| 813.9790000000002 g/mol | RDKit | |
| 813.451070444 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 |
| LogP | 2.7674000000000056 | RDKit |
| Molar Refractivity | 205.30439999999922 | RDKit |
