CAS No.3847-29-8,ERYTHROMYCIN LACTOBIONATE (200 MG) Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	3847-29-8
Name:	ERYTHROMYCIN LACTOBIONATE (200 MG)
Article Data:	1

Formula:	C₄₉H₈₉NO₂₅
Molecular Weight:	1092.24
Synonyms:	Erythromycin lactobionate [JAN];1334-29-8;Erythromycin lactobionate (1:1) (salt);Lactobionic acid, compd. with erythromycin (1:1);Erythromycin. compd. with lactobionic acid;Erythrocin (TN);D-Gluconic acid, 4-O-beta-D-galactopyranosyl-, compd. with erythromycin (1:1) (9CI);Erythromycin, 4-O-beta-D-galactopyranosyl-D-gluconate (salt);Erythromycin mono(4-O-beta-D-galactopyranosyl-D-gluconate) (salt);(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione; (2R,3S,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hexanoic acid;4-O-beta-D-Galactopyranosyl-D-gluconic acid compd. with erythromycin;Erythomycin lactobionate;
EINECS:	223-348-7
Density:	0.9083 (rough estimate)
Melting Point:	145-150°
Boiling Point:	818.4 °C at 760 mmHg
Flash Point:	448.8 °C
Solubility:	>20g/L(21 oC)
PSA:	411.51000
LogP:	-3.88330

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Specification

The Erythromycin lactobionate, with CAS registry number 3847-29-8, belongs to the following product category: Peptide Synthesis/Antibiotics. It has the systematic name of (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexanoic acid - (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethyl amino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetra decane-2,10-dione (1:1) (non-preferred name). What's more, its EINECS is 223-348-7.

Physical properties of Erythromycin lactobionate: (1)ACD/LogP: 2.83; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 0.38; (4)ACD/LogD (pH 7.4): 2.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 14.92; (7)ACD/KOC (pH 5.5): 2.9; (8)ACD/KOC (pH 7.4): 147.78; (9)#H bond acceptors: 14; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 138.91 Å²; (13)Enthalpy of Vaporization: 135.4 kJ/mol; (14)Vapour Pressure: 4.94E-31 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.O=C3O[C@H](CC)[C@](O)(C)[C@H](O)[C@H](C(=O)[C@H](C)C[C@](O)(C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]([C@H]( O[C@@H]2O[C@H]([C@H](O)[C@](OC)(C2)C)C)[C@H]3C)C)C
(2)InChI: InChI=1/C37H67NO13.C12H22O12/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;3-10,12-20H,1-2H2,(H,21,22)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;3-,4-,5+,6+,7-,8-,9-,10-,12+/m11/s1
(3)InChIKey: NNRXCKZMQLFUPL-WBMZRJHABE
(4)Std. InChI: InChI=1S/C37H67NO13.C12H22O12/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;3-10,12-20H,1-2H2,(H,21,22)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;3-,4-,5+,6+,7-,8-,9-,10-,12+/m11/s1
(5)Std. InChIKey: NNRXCKZMQLFUPL-WBMZRJHASA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
man	TDLo	intravenous	61mg/kg/1D-I (61mg/kg)	SENSE ORGANS AND SPECIAL SENSES: TINNITUS: EAR SENSE ORGANS AND SPECIAL SENSES: CHANGES IN VESTIBULAR FUNCTIONS: EAR	Archives of Internal Medicine. Vol. 143, Pg. 1263, 1983.
mouse	LD50	intraperitoneal	735mg/kg (735mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 20, Pg. 1751, 1970.
women	TDLo	intravenous	60mg/kg/1D-I (60mg/kg)	CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP	American Journal of Cardiology. Vol. 58, Pg. 666, 1986.
women	TDLo	intravenous	240mg/kg/4D-I (240mg/kg)	SENSE ORGANS AND SPECIAL SENSES: CHANGE IN ACUITY: EAR	Southern Medical Journal. Vol. 84, Pg. 1214, 1991.