Neogermidine
Grundinformationen
- CAS
560-49-6- Standard-SMILES
CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@]5(O)[C@@H](C[C@@H](OC(C)=O)[C@H]3[C@@]21O)[C@]4(C)CC[C@@H]5O- InChIKey
CDTUWAZCNSYUTG-ZUNZDKPLSA-N- Summenformel
- C34H53NO10
- Durchschnittliche Molmasse
- 635,8 g/mol
- Monoisotopische Masse
- 635,36694689
Namen und Bezeichner
- Bevorzugter Name
- Neogermidine
- IUPAC
- [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-16-acetyloxy-10,12,14,22,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2R)-2-methylbutanoate
- Englischer Name
- 4α,9-Epoxycevane-3β,4,7α,14,15α,16β,20-heptol 7-acetate 15-[(R)-2-methylbutanoate]
- Summenformel
- C34H53NO10
- Molmasse
- 635.8
Namen und Synonyme
NeogermidineIsogermidineUNII-5723THB86G5723THB86GCevane-3,4,7,14,15,16,20-heptol, 4,9-epoxy-, 7-acetate 15-((2R)-2-methylbutanoate), (3beta,4alpha,7alpha,15alpha,16beta)-Cevane-3,4,7,14,15,16,20-heptol, 4,9-epoxy-, 7-acetate 15-(2-methylbutanoate), (3beta,4alpha,7alpha,15alpha(R),16beta)-560-49-6Q27261452CEVANE-3,4,7,14,15,16,20-HEPTOL, 4,9-EPOXY-, 7-ACETATE 15-((2R)-2-METHYLBUTANOATE), (3.BETA.,4.ALPHA.,7.ALPHA.,15.ALPHA.,16.BETA.)-CEVANE-3,4,7,14,15,16,20-HEPTOL, 4,9-EPOXY-, 7-ACETATE 15-(2-METHYLBUTANOATE), (3.BETA.,4.ALPHA.,7.ALPHA.,15.ALPHA.(R),16.BETA.)-4α,9-Epoxycevane-3β,4,7α,14,15α,16β,20-heptol 7-acetate 15-[(R)-2-methylbutanoate]Cevane-3,4,7,14,15,16,20-heptol, 4,9-epoxy-, 7-acetate 15-[(2R)-2-methylbutanoate], (3β,4α,7α,15α,16β)- (9CI)
Datenbank-Bezeichner
- CAS
560-49-6- PubChem CID
- 91667935
- UNII
- 5723THB86G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 166 Ų
- H-Brücken-Donoren
- 5
- H-Brücken-Akzeptoren
- 11
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 45
- Formalladung
- 0
- Komplexität
- 1.250
Physikochemische Eigenschaften
- Schmelzpunkt
- 221 · 221-2°C and 229-230°C
- Siedepunkt
- 721.3 · 721.3±60.0 °C(Predicted)
- Dichte
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 11.76 · 11.76±0.70(Predicted)
Chemie und Industrie
Anwendungen
BeschreibungThis germine alkaloids, obtained from Veratrum viriole, occurs in two modifications with the melting points given above. It is a laevorotatory base having [α]29Dl>S - 26° (c 1.0, CHCI3) and [α]29Dl>s - 63.2° (c 1.0, pyridine). Since alkaline hydrolysis gives the same hydrolysis products as germidine, viz. germine, acetic and 2-methylbutyric acids, it follows that the two bases are positional isomers.
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