Azathramycin CAS#: 76801-85-9; 凯望编码 (ChemWhat Code): 1137753

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名Azathramycin
IUPAC Name(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
分子结构Structure of Azathramycin CAS 76801-85-9
CAS编号 76801-85-9
EINECS NumberNo data available
MDL NumberMFCD09038719
Beilstein Registry NumberNo data available
别名9-Deoxo-9a-aza-9a-homoerythromycin AN’-desmethylazithromycin9a-N-desmethyl azithromycin
分子式C37H70N2O12
分子量734.958
InChIInChI=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/t19-,20-,21+,22-,23-,24+,25+,26-,27+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
InChI KeyHRKNNHYKWGYTEN-HOQMJRDDSA-N
Canonical SMILESCC[C@@H]1[C@@]([C@@H]([C@H](NC[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
Patent Information
Patent IDTitlePublication Date
CN106478541Macrolide derivative and application thereof2017
US2004/14685Compounds, compositions and methods for treatment of inflammatory diseases and conditions2004

Physical Data

AppearanceWhite to almost white powder
SolubilityChloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C Solvent (Melting Point)
125 – 128
114 – 116
115dichloromethane, methanol

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hchloroform-d1400
Chemical shifts, Spectrum13Cchloroform-d1101
TOCSY (Total Correlation Spectroscopy), Spectrum1H26.84
Chemical shifts1Hchloroform-d120-25500
Chemical shifts13Cchloroform-d120-25
125
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
Bandsfilm
Description (Mass Spectrometry)Comment (Mass Spectrometry)
spectrum
ESI (Electrospray ionisation), LCMS (Liquid chromatography mass spectrometry), Spectrum
HRMS (High resolution mass spectrometry), ESI (Electrospray ionisation), Spectrum
Molecular peak

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Azathramycin CAS# 76801-85-9
Route of Synthesis (ROS) of Azathramycin CAS# 76801-85-9
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%

Safety and Hazards

GHS Hazard StatementsNot Classified

Other Data

TransportationUnder the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
分子量734.969
logP2.078
HBA14
HBD6
Matching Lipinski Rules1
Veber rules component
Polar Surface Area (PSA)188.87
Rotatable Bond (RotB)7
Matching Veber Rules1
Use Pattern
Azathramycin CAS#: 76801-85-9 intermediate in the preparation of Azithromycin dihydrate

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Caming Pharmaceutical Ltdhttp://www.caming.com/
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