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| CAS No.: | 41451-91-6 |
|---|---|
| Name: | Erythromycin E Discontinued |
| Molecular Structure: | |
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| Formula: | C37H65 N O14 |
| Molecular Weight: | 747.921 |
| Synonyms: | Spiro[5H,11H-1,3-dioxino[5,4-c]oxacyclotetradecin-2,2'-[2H]pyran],erythromycin deriv.;Erythromycin E; |
| Density: | 1.25g/cm3 |
| Boiling Point: | 833.2°Cat760mmHg |
| Flash Point: | 457.7°C |
| PSA: | 203.14000 |
| LogP: | 1.12360 |
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- Total:28 Page 1 of 1 1
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Specification
The Erythromycin E, with the CAS registry number 41451-91-6, is also known as (2S,4'R,4aR,5'S,6'S,7R,8S,9R,10R,12R,14R,15R,16S,16aS)-15-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-7-ethyl-5',8,9,14-tetrahydroxy-4'-methoxy-4',6',8,10,12,14,1 6-heptamethylhexadecahydro-5H,11H-spiro[1,3-dioxino[5,4-c]oxacyclotetradecine-2,2'-pyran]-5,11-dione (non-preferred name).It belongs to the product Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C37H65NO14 and molecular weight is 747.91. What's more, Its systematic name is Erythromycin,1'',16-epoxy-.
Physical properties about Erythromycin E are: (1)ACD/LogP: 3.063; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 0.62; (4)ACD/LogD (pH 7.4): 2.32; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 22.85; (7)ACD/KOC (pH 5.5): 3.95; (8)ACD/KOC (pH 7.4): 201.42; (9)#H bond acceptors: 15; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 10; (12)Index of Refraction: 1.549; (13)Molar Refractivity: 188.901 cm3; (14)Molar Volume: 594.056 cm3 ; (15)Surface Tension: 54.6440010070801 dyne/cm; (16)Density: 1.259 g/cm3; (17)Flash Point: 457.723 °C; (18)Enthalpy of Vaporization: 137.76 kJ/mol; (19)Boiling Point: 833.233 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:O=C3[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)[C@@H]4O[C@@]2(O[C@H]([C@H](O)[C@@](OC)(C)C2)C)OC[C@H]4C(=O)O[C@H](CC)[C@](O)(C)[C@H](O)[C@H]3C;
(2)Std. InChI:InChI=1S/C37H65NO14/c1-13-25-36(9,45)29(41)20(4)26(39)18(2)15-34(7,44)31(50-33-27(40)24(38(10)11)14-19(3)48-33)21(5)28-23(32(43)49-25)16-47-37(52-28)17-35(8,46-12)30(42)22(6)51-37/h18-25,27-31,33,40-42,44-45H,13-17H2,1-12H3/t18-,19-,20+,21+,22+,23-,24+,25-,27-,28+,29-,30+,31-,33+,34-,35-,36-,37-/m1/s1;
(3)Std. InChIKey:PRUSTPADOGZAML-LMXGZOGMSA-N;