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| CAS No.: | 4501-00-2 |
|---|---|
| Name: | Erythromycin phosphate |
| Molecular Structure: | |
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| Formula: | C37H70NO17P |
| Molecular Weight: | 831.92 |
| Synonyms: | (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; phosphoric acid; |
| EINECS: | 224-812-1 |
| Melting Point: | 145 °C |
| Boiling Point: | 818.4 °C at 760 mmHg |
| Flash Point: | 448.8 °C |
| PSA: | 281.48000 |
| LogP: | 0.85700 |
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Specification
The Erythromycin phosphate, with cas registry number 4501-00-2, has the systematic name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-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-dimethylte trahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione phosphate (1:1) (non-preferred name). And its IUPAC name is the same.
Physical properties about this chemical are: (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)Flash Point: 448.8 °C; (14)Enthalpy of Vaporization: 135.4 kJ/mol; (15)Vapour Pressure: 4.94E-31 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=P(O)(O)O.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.H3O4P/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;1-5(2,3)4/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;(H3,1,2,3,4)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;/m1./s1
(3)InChIKey: VUEMAFLGEMYXIH-YZPBMOCRBF
(4)Std. InChI: InChI=1S/C37H67NO13.H3O4P/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;1-5(2,3)4/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;(H3,1,2,3,4)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;/m1./s1
(5)Std. InChIKey: VUEMAFLGEMYXIH-YZPBMOCRSA-N