(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
Grundinformationen
- CAS
105655-99-0- Standard-SMILES
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3N(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O- InChIKey
ZKSNZYLCOXUJIR-VOKUKXJJSA-N- Summenformel
- C31H37NO12
- Durchschnittliche Molmasse
- 615,6 g/mol
- Monoisotopische Masse
- 615,23157562
Namen und Bezeichner
- Bevorzugter Name
- (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
- IUPAC
- (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
- Englischer Name
- (5R-(5alpha,5abeta,8aalpha,9beta))-9-((2-Deoxy-2-(dimethylamino)-4,6-O-ethylidene-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one
- Summenformel
- C31H37NO12
- Molmasse
- 615.63
Namen und Synonyme
105655-99-0NK 611 free acidNK-611 free acidVLN3VGF679VP 19VP-192'-Dimethylamino-2'-deoxyetoposideUNII-VLN3VGF679(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-oneFuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one, 9-((2-deoxy-2-(dimethylamino)-4,6-O-(1R)-ethylidene-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aR,8aR,9S)-orb1737959SCHEMBL29625233
Weitere Namen anzeigen
NK-611Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-[[2-deoxy-2-(dimethylamino)-4,6-O-(1R)-ethylidene-β-D-glucopyranosyl]oxy]-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aR,8aR,9S)-
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,3
- Polarare Oberfläche (TPSA)
- 144 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 13
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 44
- Formalladung
- 0
- Komplexität
- 1.020
Physikochemische Eigenschaften
- Siedepunkt
- 786.887 · 786.887±60.00 °C(Press: 760.00 Torr)(predicted)
- Dichte
- 1.46 · 1.46
- pka
- 9.94 · 9.940±0.40(predicted)
Chemie und Industrie
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