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Salinomycin
CAS: 53003-10-4 | C42H70O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53003-10-4
Molecular Formula:
C42H70O11
Molecular Mass:
751.01 g/mol
Names and Synonyms:
Salinomycin
Salinomycin
1,6,8-Trioxadispiro[4.1.5.3]pentadecane, salinomycin deriv.
Coxistac
Stereoisomer of α-ethyl-6-[5-[2-(5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5.3]pentadec-13-en-9-yl]-2-hydroxy-1,3-dimethyl-4-oxoheptyl]tetrahydro-5-methyl-2H-pyran-2-acetic acid
Antibiotic 61477
Identifiers:
SMILES:
CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
InChI:
InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1
Key Properties
Melting Point
112.5-113.5 °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 | 751.01 g/mol | CAS Common Chemistry |
| 751.0110000000001 g/mol | RDKit | |
| 750.49181306 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(CC)C1OC(C(C)CC1)C(C)C(O)C(C(=O)C(CC)C2OC3(OC4(OC(C)(CC4)C5OC(C)C(O)(CC)CC5)C(O)C=C3)C(C)CC2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KQXDHUJYNAXLNZ-XQSDOZFQSA-N | CAS Common Chemistry |
| Melting Point | 112.5-113.5 °C | CAS Common Chemistry |
| Name | Salinomycin | CAS Common Chemistry |
| Heavy Atom Count | 53 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 161.20999999999998 Ų | RDKit |
| LogP | 6.188000000000006 | RDKit |
| Molar Refractivity | 198.64419999999927 | RDKit |
