CAS No.84252-03-9,ERYTHROMYCINSTINOPRATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	84252-03-9
Name:	ERYTHROMYCINSTINOPRATE

Formula:	C₄₅H₈₀N₂O₁₇S
Molecular Weight:	953.1849
Synonyms:	Erythromycin 2-propionate, compound with N-acetyl-L-cysteine (1:1);(2R)-2-acetamido-3-sulfanyl-propanoic acid; [(2S,3R,4S,6R)-4-dimethylamino-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-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-2,10-dioxo-1-oxacyclotetradec-6-yl]oxy]-6-methyl-oxan-3-yl] propanoate;Stinoprate derythromycie [French];Erythromycin stinoprate;Erythromycin propionate-N-acetylcysteinate;Erythromycin stinoprate [INN];Erythromycin,2'-propanoate,compd. with N-acetyl-L-cysteine (1:1);Erythromycini stinopras [Latin];
Boiling Point:	827.7 °C at 760 mmHg
Flash Point:	454.4 °C

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Specification

The Estinoprato de eritromicina [Spanish], with the CAS registry number 84252-03-9, is also known as Erythromycin stinoprate. This chemical's molecular formula is C₄₅H₈₀N₂O₁₇S and molecular weight is 953.1849. What's more, its systematic name is (2R)-2-(Acetylamino)-3-sulfanylpropanoic acid - (2S,3R,4S,6R)-4-(dimethylamino)-2-{[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethylte trahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10-dioxooxacyclotetradecan-6-yl]oxy}-6-methyltetrahydro-2H-pyran-3-yl propanoate (1:1).

Physical properties about Estinoprato de eritromicina [Spanish] are:(1)ACD/LogP: 4.08; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 2.04; (4)ACD/LogD (pH 7.4): 3.68; (5)ACD/BCF (pH 5.5): 6.72; (6)ACD/BCF (pH 7.4): 296.51; (7)ACD/KOC (pH 5.5): 35.72; (8)ACD/KOC (pH 7.4): 1575.25; (9)#H bond acceptors: 15; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 155.98 Å²; (13)Flash Point: 454.4 °C; (14)Enthalpy of Vaporization: 136.89 kJ/mol; (15)Boiling Point: 827.7 °C at 760 mmHg; (16)Vapour Pressure: 8.87E-32 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)[C@@H](NC(=O)C)CS.O=C(O[C@@H]3[C@@H](N(C)C)C[C@H](O[C@H]3O[C@@H]2[C@H]([C@H](O[C@@H]1O[C@H]([C@H](O)[C@](OC)(C1)C)C)[C@H](C(=O)O[C@H](CC)[C@](O)(C)[C@H](O)[C@H](C(=O)[C@H](C)C[C@]2(O)C)C)C)C)C)C C
(2) InChI: InChI=1/C40H71NO14.C5H9NO3S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-3(7)6-4(2-10)5(8)9/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;4,10H,2H2,1H3,(H,6,7)(H,8,9)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;4-/m10/s1
(3) InChIKey: HXKNXCFNAJGZCM-PWOIWMLJBX