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13127-18-9

Basic Information
CAS No.: 13127-18-9
Name: Erythromycin-9-oxime
Molecular Structure:
Molecular Structure of 13127-18-9 (Erythromycin-9-oxime)
Formula: C37H68N2O13
Molecular Weight: 748.94
Synonyms: 9-Hydroxyiminoerythromycin;Erythromycin 9-ketoxime;Erythromycin A 9-oxime;Erythromycin A oxime;Erythromycin oxime;RU 28111;Erythromycin, 9-oxime;
EINECS: 204-040-1
Density: 1.28 g/cm3
Melting Point: 159-161?C
Boiling Point: 841 °C at 760 mmHg
Flash Point: 462.4 °C
Solubility:
Appearance: white to slightly yellow powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
Transport Information:
PSA: 209.43000
LogP: 2.04670
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Chemistry

Empirical Formula of Erythromycin, 9-oxime (CAS NO.13127-18-9): C37H68N2O13
Molecular Weight: 748.9414
Nominal Mass: 748 Da
Average Mass: 748.9414 Da
Monoisotopic Mass: 748.47214 Da 
Index of Refraction: 1.552
Molar Refractivity: 185.92 cm3
Molar Volume: 581.1 cm3
Surface Tension: 41.3 dyne/cm
Density: 1.28 g/cm3
Flash Point: 462.4 °C
Enthalpy of Vaporization: 139 kJ/mol
Boiling Point: 841 °C at 760 mmHg
Vapour Pressure: 7.27E-33 mmHg at 25 °C
Structure of Erythromycin, 9-oxime (CAS NO.13127-18-9):
               
IUPAC Name: (2R,3S,4S,5R,6R,8R,9E,10S,11R,12S,13R)-5-[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-6,11,12-trihydroxy-9-hydroxyimino-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,12-hexamethyl-14-oxacyclotetradecan-1-one
Canonical SMILES: CCC1C(C(C(C(=NO)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
Isomeric SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/O)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI: InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/b38-27+/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
InChIKey: KYTWXIARANQMCA-ZTILBQITSA-N

Safety Profile

Hazard Codes of Erythromycin, 9-oxime (CAS NO.13127-18-9): IrritantXi
Risk Statements: 36/37/38 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing.

Specification

 Erythromycin, 9-oxime , its cas register number is 13127-18-9. It also can be called Erythromycin-9-oxime ; and Erythromycin oxime .