Demethomycin
Grundinformationen
- CAS
127984-76-3- Standard-SMILES
C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](O)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC- InChIKey
VHOPGJHKSPGXIZ-NURRSENYSA-N- Summenformel
- C43H67NO12
- Durchschnittliche Molmasse
- 790 g/mol
- Monoisotopische Masse
- 789,46632657
Namen und Bezeichner
- Bevorzugter Name
- Demethomycin
- IUPAC
- (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
- Englischer Name
- 15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone,3-[(1E)-2-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]-1-methylethenyl]-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-,(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-
- Summenformel
- C43H67NO12
- Molmasse
- 789.99
Namen und Synonyme
127984-76-3DemethomycinRefChem:336807Tacrolimus 31-DMTCHEMBL3544693SCHEMBL1920268115,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 3-[(1E)-2-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]-1-methylethenyl]-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-(3S,4R,5S,8R,12S,14S,15R,16S,18R,19R,26aS,E)-8-allyl-3-((E)-1-((1R,3R,4R)-3,4-dihydroxycyclohexyl)prop-1-en-2-yl)-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1]oxa[4]azacyclotricosine-1,7,20,21(4H,23H)-tetraoneTacrolimus Impurity 20Tacrolimus Impurity IIIQ: What is Tacrolimus Impurity III Q: What is the CAS Number of Tacrolimus Impurity III15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 3-[(1E)-2-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]-1-methylethenyl]-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-, (3S,4R,5S,8R,9E,12S,1...
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,2
- Polarare Oberfläche (TPSA)
- 189 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 12
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 56
- Formalladung
- 0
- Komplexität
- 1.460
Physikochemische Eigenschaften
- Siedepunkt
- 872.059 · 872.059±75.00 °C(Press: 760.00 Torr)(predicted)
- Dichte
- 1.218 · 1.218±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.966 · 9.966±0.70(predicted)
Chemie und Industrie
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