methyl (1S,3S,4S,4aS,9aR)-7-[(5S,6S,8S,8aR,10aS)-1,5,8,8a-tetrahydroxy-10a-methoxycarbonyl-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylate
Grundinformationen
- CAS
14735-38-7- Standard-SMILES
COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C(=O)[C@@]4(O)[C@@H](O)C[C@H](C)[C@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(=O)[C@@]1(O)[C@@H](O)C[C@H](C)[C@@H]2O- InChIKey
MYMKJFHZZZNEBS-LWJUXOMNSA-N- Summenformel
- C32H34O16
- Durchschnittliche Molmasse
- 674,6 g/mol
Namen und Bezeichner
- Bevorzugter Name
- methyl (1S,3S,4S,4aS,9aR)-7-[(5S,6S,8S,8aR,10aS)-1,5,8,8a-tetrahydroxy-10a-methoxycarbonyl-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylate
- IUPAC
- methyl (1S,3S,4S,4aS,9aR)-7-[(5S,6S,8S,8aR,10aS)-1,5,8,8a-tetrahydroxy-10a-methoxycarbonyl-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylate
- Englischer Name
- (1S,1'S)-1,1',2,2',3,3',4,4',9,9',9a,9'a-Dodecahydro-1,1',4α,4'α,8,8',9aα,9'aα-octahydroxy-3α,3'α-dimethyl-9,9'-dioxo-7,7'-bi(4aH-xanthene)-4aβ,4'aβ-dicarboxylic acid dimethyl ester
- Summenformel
- C32H34O16
- Molmasse
- 674.6
Namen und Synonyme
SCHEMBL29437200Ergochrome DD(1S,1'S)-1,1',2,2',3,3',4,4',9,9',9a,9'a-Dodecahydro-1,1',4α,4'α,8,8',9aα,9'aα-octahydroxy-3α,3'α-dimethyl-9,9'-dioxo-7,7'-bi(4aH-xanthene)-4aβ,4'aβ-dicarboxylic acid dimethyl ester[7,7'-Bi-4aH-xanthene]-4a,4'a-dicarboxylic acid, 1,1',2,2',3,3',4,4',9,9',9a,9'a-dodecahydro-1,1',4,4',8,8',9a,9'a-octahydroxy-3,3'-dimethyl-9,9'-dioxo-, dimethyl ester, (1S,1'S,3S,3'S,4S,4'S,4aS,4'aS,9aR,9'aR)- (9CI)
Datenbank-Bezeichner
- CAS
14735-38-7- Nikkaji
- J16.839D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,4
- Polarare Oberfläche (TPSA)
- 267 Ų
- H-Brücken-Donoren
- 8
- H-Brücken-Akzeptoren
- 16
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 48
- Formalladung
- 0
- Komplexität
- 1.260
Physikochemische Eigenschaften
- Siedepunkt
- 889.247 · 889.247±65.00 °C(Press: 760.00 Torr)(predicted)
- Dichte
- 1.685 · 1.685±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 5.846 · 5.846±0.70(predicted)
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