(2S,3aR,3a1R,5aS,6aR,7R,8R,9R,10S,10aS,10bS,11S)-7,10-Dihydroxy-3a-methyl-12-methylenedecahydro-1H,4H,7H-5,7,10b-(epimethanetriyl)-6a,9-ethanodibenzo[cd,f]indole-2,8-diyl diacetate
Grundinformationen
- CAS
1394-48-5- Standard-SMILES
C=C1C[C@@]23C[C@H]4[C@@H]5[C@@]6(C)C[C@H](OC(C)=O)C[C@@]57[C@@H]2[C@H](O)[C@@H]1[C@@H](OC(C)=O)[C@]3(O)[C@H]7N4C6- InChIKey
OGNUSOJAYIHLNS-UVXYKNMHSA-N- Summenformel
- C24H31NO6
- Durchschnittliche Molmasse
- 429,5 g/mol
- Monoisotopische Masse
- 429,21513771
Überblick
See also: Guan-fu base A (annotation moved to).
Namen und Bezeichner
- Bevorzugter Name
- (2S,3aR,3a1R,5aS,6aR,7R,8R,9R,10S,10aS,10bS,11S)-7,10-Dihydroxy-3a-methyl-12-methylenedecahydro-1H,4H,7H-5,7,10b-(epimethanetriyl)-6a,9-ethanodibenzo[cd,f]indole-2,8-diyl diacetate
- IUPAC
- [(1S,3S,5R,8S,9R,10R,11R,14R,16S,17R,18S,19S)-10-acetyloxy-9,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate
- Englischer Name
- Guan-fu base A
- Summenformel
- C24H31NO6
- Molmasse
- 429.51
Namen und Synonyme
1394-48-5Acehytisine(2S,3aR,3a1R,5aS,6aR,7R,8R,9R,10S,10aS,10bS,11S)-7,10-Dihydroxy-3a-methyl-12-methylenedecahydro-1H,4H,7H-5,7,10b-(epimethanetriyl)-6a,9-ethanodibenzo[cd,f]indole-2,8-diyl diacetateA4KU64WAU2ACEHYTISINE [WHO-DD]HETISAN-2,11,13,14-TETROL, 2,13-DIACETATE, (2.ALPHA.,11.ALPHA.,13R)-Guan-fu Aguan-fu baseKwan-fu base AGuan-fu base AGuan-fu base A USP/EP/BP(2α,11α,13R)-Hetisan-2,11,13,14-tetrol 2,11-diacetate
Weitere Namen anzeigen
Hetisan-2,11,13,14-tetrol,2,13-diacetate, (2a,11a,13R)-Hetisan-2,11,13,14-tetrol, 2,13-diacetate, (2α,11α,13R)-(2alpha,11alpha,13R)-Hetisan-2,11,13,14-tetrol 2,13-diacetate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,6
- Polarare Oberfläche (TPSA)
- 96,3 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 31
- Formalladung
- 0
- Komplexität
- 966
Physikochemische Eigenschaften
- Siedepunkt
- 541.5 · 541.5±50.0 °C(Predicted)
- Dichte
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- storage temp.
- 4 °C, · 4°C, away from moisture and light
- pka
- 12.97 · 12.97±0.70(Predicted)
- Aggregatzustand
- Solid
- Farbe
- White to off-white
- InChIKey
- OGNUSOJAYIHLNS-UFZRWAKRNA-N
- SMILES
- O[C@]12[C@@H]([C@]3([H])C(=C)CC41C[C@@]1([H])[C@]5([H])[C@]6(C[C@H](OC(=O)C)C[C@]5([C@]4([H])[C@@H]3O)C2N1C6)C)OC(=O)C |&1:1,2,3,10,12,14,16,22,23,25,r|
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