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Azathramycin
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Name

Azathramycin

 EINECS 616-385-9
CAS No. 76801-85-9 Density 1.18 g/cm3
PSA 188.87000 LogP 1.88730
Solubility N/A Melting Point 126-136°C
Formula C37H70N2O12 Boiling Point 815.2 °C at 760 mmHg
Molecular Weight 734.969 Flash Point 446.8 °C
Transport Information N/A Appearance White solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 76801-85-9 (Azathramycin) Hazard Symbols N/A
Synonyms

1-Oxa-6-azacyclopentadecan-15-one,13-[(2,6-dideoxy-3-C-methyl-3-O-methyl-a-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy]-,[2R-(2R*,3S*,4R*,5R*,8R*,10R*,11R*,12S*,13S*,14R*)]-;9-Deoxo-9a-aza-9a-homoerythromycin A;Azaerythromycin A;Azathramycin;

Article Data 21

Azathramycin Synthetic route

342371-84-0

9-deoxo-6-deoxy-6,9-epoxy-9,9a-didehydro-9a-aza-homoerythromycin A

76801-85-9

9-Deoxo-9a-aza-9a-homoerythromycin A

Conditions
ConditionsYield
With potassium borohydride In methanol at 0 - 5℃; for 2h;93%
Stage #1: 9-deoxo-6-deoxy-6,9-epoxy-9,9a-didehydro-9a-aza-homoerythromycin A With hydrogen; acetic acid; platinum(IV) oxide In methanol at 40 - 45℃; pH=5 - 6;
Stage #2: With sodium hydroxide In water pH=11 - 12;		85%
Stage #1: 9-deoxo-6-deoxy-6,9-epoxy-9,9a-didehydro-9a-aza-homoerythromycin A With sodium tetrahydroborate; acetic acid pH=6 - 8; Heating;
Stage #2: With gluconic acid at 8℃; Reagent/catalyst; Temperature;		84.4%
With sodium tetrahydroborate In methanol at 0 - 25℃; Inert atmosphere;77%
With methanol; sodium tetrahydroborate at 0 - 20℃; for 24h;70.3%

C37H66N2O12

76801-85-9

9-Deoxo-9a-aza-9a-homoerythromycin A

Conditions
ConditionsYield
Stage #1: C37H66N2O12 With perchloric acid; hydrogen; platinum on activated charcoal In methanol at 5 - 42℃; under 10298 Torr; for 3h; pH=5.5;
Stage #2: With sodium hydroxide In water pH=12 - 12.5;		91.5%

C37H66N2O12

76801-85-9

9-Deoxo-9a-aza-9a-homoerythromycin A

Conditions
ConditionsYield
Stage #1: C37H66N2O12 With perchloric acid; hydrogen; platinum on activated charcoal In methanol; water at 5 - 42℃; under 10298 Torr; for 3h; pH=5.5;
Stage #2: With sodium hydroxide In water pH=12 - 12.5; Product distribution / selectivity;		86.6%

C37H66N2O12

76801-85-9

9-Deoxo-9a-aza-9a-homoerythromycin A

Conditions
ConditionsYield
Stage #1: C37H66N2O12 With potassium borohydride; acetic acid In water at 14℃; under 22502.3 Torr; pH=7; Flow reactor;
Stage #2: In ethyl acetate
Stage #3: With hydrogenchloride In water; ethyl acetate for 0.05h; Pressure; Temperature; pH-value; Solvent;		86%
13127-18-9

(9-E)-deoxo-9-hydroximinoerythromycin A

76801-85-9

9-Deoxo-9a-aza-9a-homoerythromycin A

Conditions
ConditionsYield
Stage #1: (9-E)-deoxo-9-hydroximinoerythromycin A With calcium(II) bis(trifluoromethanesulfonyl)imide; tert-butylammonium hexafluorophosphate(V) In 1,2-dimethoxyethane; 1,2-dichloro-ethane at 80℃; for 5h;
Stage #2: With sodium tetrahydroborate In methanol at 0 - 20℃; for 51h;		78%
Multi-step reaction with 2 steps
1: p-toluenesulfonyl chloride; sodium hydrogencarbonate / acetone; water / 4 h / 0 - 20 °C
2: sodium tetrahydroborate; methanol / 24 h / 0 - 20 °C
View Scheme
111321-02-9

erythromycin A 9-(E)-oxime

76801-85-9

9-Deoxo-9a-aza-9a-homoerythromycin A

Conditions
ConditionsYield
Rearrangement; Beckmann-like rearrangement; reduction;45%
Stage #1: erythromycin A 9-(E)-oxime With sodium hydrogencarbonate; p-toluenesulfonyl chloride In acetone Beckmann rearrangement;
Stage #2: With hydrogen; platinum on activated charcoal In methanol under 30003 Torr; for 12h; Further stages.;
Multi-step reaction with 2 steps
1: methanol; water / 5 h / 5 °C / Inert atmosphere
2: sodium tetrahydroborate / methanol / 4 - 20 °C / Inert atmosphere
View Scheme

erythromycin 6,9-imino ether

76801-85-9

9-Deoxo-9a-aza-9a-homoerythromycin A

Conditions
ConditionsYield
With platinum on carbon; hydrogen In methanol at 40 - 45℃; under 7500.75 Torr; for 4h; Autoclave;17.1%

C70H128BN4O26(1-)*Na(1+)

76801-85-9

9-Deoxo-9a-aza-9a-homoerythromycin A

Conditions
ConditionsYield
With Amberlite IRA-743; sulfuric acid; water for 0.5h; pH=2.8;
944124-75-8

C38H70N2O12

76801-85-9

9-Deoxo-9a-aza-9a-homoerythromycin A

Conditions
ConditionsYield
Stage #1: C38H70N2O12 With sodium tetrahydroborate; formic acid In water at 0 - 20℃; for 11h; pH=6 - 8;
Stage #2: With malic acid In water
Stage #3: With hydrogenchloride; sodium hydroxide more than 3 stages;
227948-37-0

C44H74N2O15S

76801-85-9

9-Deoxo-9a-aza-9a-homoerythromycin A

Conditions
ConditionsYield
With sodium tetrahydroborate In methanol at 4 - 20℃; Beckmann rearrangement; Inert atmosphere;300 mg

Azathramycin Specification

The CAS register number of Azathramycin is 76801-85-9. It also can be called as 9-Deoxo-9a-aza-9a-homoerythromycin A and the systematic name about this chemical is 2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methylhexopyranoside. The molecular formula about this chemical is C37H70N2O12 and molecular weight is 734.96. It belongs to the following product categories which include Intermediates & Fine Chemicals; Pharmaceuticals and so on.

Physical properties about Azathramycin are: (1)ACD/LogP: 3.11; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 7.4): 0.11; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1.16; (8)#H bond acceptors: 14; (9)#H bond donors: 6; (10)#Freely Rotating Bonds: 12; (11)Polar Surface Area: 188.87Å2; (12)Index of Refraction: 1.536; (13)Molar Refractivity: 192.7 cm3; (14)Molar Volume: 617.8 cm3; (15)Polarizability: 76.39x10-24cm3; (16)Surface Tension: 50.7 dyne/cm; (17)Flash Point: 446.8 °C; (18)Enthalpy of Vaporization: 134.9 kJ/mol; (19)Boiling Point: 815.2 °C at 760 mmHg; (20)Vapour Pressure: 8.8E-31 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CN(C)C3CC(C)OC(OC2C(C)C(OC1CC(C)(OC)C(O)C(C)O1)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)NCC(C)CC2(C)O)C3O
(2)InChI: InChI=1/C37H70N2O12/c1-14-26-37(10,45)30(41)23(6)38-18-19(2)16-35(8,44)32(51-34-28(40)25(39(11)12)15-20(3)47-34)21(4)29(22(5)33(43)49-26)50-27-17-36(9,46-13)31(42)24(7)48-27/h19-32,34,38,40-42,44-45H,14-18H2,1-13H3
(3)InChIKey: HRKNNHYKWGYTEN-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C37H70N2O12/c1-14-26-37(10,45)30(41)23(6)38-18-19(2)16-35(8,44)32(51-34-28(40)25(39(11)12)15-20(3)47-34)21(4)29(22(5)33(43)49-26)50-27-17-36(9,46-13)31(42)24(7)48-27/h19-32,34,38,40-42,44-45H,14-18H2,1-13H3
(5)Std. InChIKey: HRKNNHYKWGYTEN-UHFFFAOYSA-N

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