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| CAS No.: | 224452-66-8 |
|---|---|
| Name: | Retapamulin |
| Molecular Structure: | |
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| Formula: | C30H47NO4S |
| Molecular Weight: | 517.773 |
| Synonyms: | Aceticacid, [[(3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]thio]-,(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-ylester (9CI);Altabax;Altargo;Mutilin14-(exo-8-methyl-8-azabicyclo[3.2.1]oct-3-ylsulfanyl)acetate;SB275833;Acetic acid, 2-[[(3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]thio]-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester;(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propano-3aH-cyclopenta[8]annulen-8-yl{[(1R,3s,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]sulfanyl}acetate; |
| EINECS: | 639-491-7 |
| Density: | 1.16±0.1 g/cm3(Predicted) |
| Boiling Point: | 623.8 °C at 760 mmHg |
| Flash Point: | 331 °C |
| PSA: | 92.14000 |
| LogP: | 5.18920 |
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| Conditions | Yield |
|---|---|
| With potassium carbonate In acetone at 45℃; for 20h; Temperature; | 91.2% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetone at 50℃; for 12h; | 87.3% |
- 848130-83-6
(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octane-3-thiol
- 60924-38-1
{(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldeca hydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacyclo-octen-8-yl methanesulfonyloxyacetate}
- 224452-66-8
retapamulin
| Conditions | Yield |
|---|---|
| With triethylamine In 4-methyl-2-pentanone at 20 - 40℃; for 2 - 24h; Product distribution / selectivity; | 80% |
| With sulfuric acid at 30℃; for 2h; Cooling with ice; Green chemistry; | 69.2% |
| With potassium carbonate In acetone at 20 - 40℃; for 2 - 24h; Product distribution / selectivity; |
- 224452-66-8
retapamulin
| Conditions | Yield |
|---|---|
| With hydrogenchloride; zinc(II) chloride In 1,4-dioxane at 15 - 30℃; Large scale; | 48.2% |
- 224452-66-8
retapamulin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: sodium hydroxide / ethanol / 2 h / 40 °C 1.2: pH 1 - 2 2.1: potassium carbonate / acetone / 20 h / 45 °C View Scheme |
- 224452-66-8
retapamulin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: sodium hydroxide / ethanol / 1 h / 40 °C 1.2: pH 1 - 2 2.1: potassium carbonate / acetone / 12 h / 50 °C View Scheme |
- 224452-66-8
retapamulin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: sodium hydroxide / ethanol / 1 h / 50 °C 1.2: pH 1 - 2 2.1: potassium carbonate / acetone / 20 h / 45 °C View Scheme |
- 224452-66-8
retapamulin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 4 h / 30 °C 2: potassium carbonate / acetone / 12 h / 50 °C View Scheme | |
| Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 4 h / 30 °C 2: potassium carbonate / acetone / 20 h / 45 °C View Scheme |
- 120-29-6
3-tropanol
- 224452-66-8
retapamulin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 5 h / -10 - 0 °C / Inert atmosphere 2.1: water / 2 h / 25 °C 2.2: pH 6 - 7 3.1: sodium hydroxide / ethanol / 1 h / 40 °C 3.2: pH 1 - 2 4.1: potassium carbonate / acetone / 12 h / 50 °C View Scheme | |
| Multi-step reaction with 4 steps 1.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 5 h / -10 - 0 °C / Inert atmosphere 2.1: water / 2 h / 25 °C 2.2: pH 6 - 7 3.1: sodium hydroxide / ethanol / 1 h / 50 °C 3.2: pH 1 - 2 4.1: potassium carbonate / acetone / 20 h / 45 °C View Scheme | |
| Multi-step reaction with 4 steps 1.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 5 h / -10 - 0 °C / Inert atmosphere 2.1: water / 3 h / 25 °C 2.2: pH 6 - 7 3.1: sodium hydroxide / ethanol / 2 h / 40 °C 3.2: pH 1 - 2 4.1: potassium carbonate / acetone / 20 h / 45 °C View Scheme |
- 35130-97-3
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl-methane sulfonate
- 224452-66-8
retapamulin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: water / 2 h / 25 °C 1.2: pH 6 - 7 2.1: sodium hydroxide / ethanol / 1 h / 40 °C 2.2: pH 1 - 2 3.1: potassium carbonate / acetone / 12 h / 50 °C View Scheme | |
| Multi-step reaction with 3 steps 1.1: water / 2 h / 25 °C 1.2: pH 6 - 7 2.1: sodium hydroxide / ethanol / 1 h / 50 °C 2.2: pH 1 - 2 3.1: potassium carbonate / acetone / 20 h / 45 °C View Scheme | |
| Multi-step reaction with 3 steps 1.1: water / 3 h / 25 °C 1.2: pH 6 - 7 2.1: sodium hydroxide / ethanol / 2 h / 40 °C 2.2: pH 1 - 2 3.1: potassium carbonate / acetone / 20 h / 45 °C View Scheme | |
| Multi-step reaction with 3 steps 1: N,N-dimethyl-formamide / 1 h / 120 °C / Green chemistry 2: sodium hydroxide / ethanol / 24 h / Reflux; Green chemistry 3: sulfuric acid / 2 h / 30 °C / Cooling with ice; Green chemistry View Scheme |
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Specification
The Retapamulin, with the CAS registry number 224452-66-8, is also known as Acetic acid, 2-[[(3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]thio]-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester. This chemical's molecular formula is C30H47NO4S and molecular weight is 516.76. What's more, its systematic name is (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propano-3aH-cyclopenta[8]annulen-8-yl{[(1R,3s,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]sulfanyl}acetate. Its classification codes is Topical antibiotic for secondarily infected traumatic lesions (SITL) and secondarily infected dermatoses (SID) or impetigo. This chemical is approved by the United States Food and Drug Administration in April 2007 for the treatment of bacterial skin infections such as impetigo. In May 2007, it received approval in the EU from the European Medicines Agency for the same indication. It is a synthetic pleuromutilin.
Physical properties of Retapamulin are: (1)ACD/LogP: 5.006; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 2.50; (4)ACD/LogD (pH 7.4): 2.51; (5)ACD/BCF (pH 5.5): 11.79; (6)ACD/BCF (pH 7.4): 11.87; (7)ACD/KOC (pH 5.5): 39.54; (8)ACD/KOC (pH 7.4): 39.82; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 105.97 Å2; (13)Flash Point: 331.042 °C; (14)Enthalpy of Vaporization: 105.899 kJ/mol; (15)Boiling Point: 623.766 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CN5[C@H]1CC[C@@H]5C[C@@H](C1)SC(C([O-])=O)[C@@H]4C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@@]32CCC(=O)[C@H]2[C@@]4(C)[C@H](C)CC3
(2)Std. InChI: InChI=1S/C30H47NO4S/c1-7-28(4)16-22(24(27(34)35)36-21-14-19-8-9-20(15-21)31(19)6)29(5)17(2)10-12-30(18(3)26(28)33)13-11-23(32)25(29)30/h7,17-22,24-26,33H,1,8-16H2,2-6H3,(H,34,35)/p-1/t17-,18+,19-,20+,21+,22+,24?,25+,26+,28-,29+,30+/m1/s1
(3)Std. InChIKey: BTPDCEBXECTAID-CLLJVQIRSA-M