(1'S,2S,3'R,5'S,7'R,10'R,12'R,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-14'-carbaldehyde
Grundinformationen
- CAS
27892-03-1- Standard-SMILES
C[C@@H]1C[C@@]2(NCCS2)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1- InChIKey
YLDBWOUPHZGCJG-IGACXKNBSA-N- Summenformel
- C31H43NO8S
- Durchschnittliche Molmasse
- 589,7 g/mol
- Monoisotopische Masse
- 589,2709385
Überblick
Voruscharin has been reported in Thymus vulgaris, Asclepias curassavica, and Calotropis procera with data available.
Namen und Bezeichner
- Bevorzugter Name
- (1'S,2S,3'R,5'S,7'R,10'R,12'R,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-14'-carbaldehyde
- IUPAC
- (1'S,2S,3'R,5'S,7'R,10'R,12'R,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-14'-carbaldehyde
- Englischer Name
- 3'',4''-Dihydrouscharin
- Summenformel
- C31H43NO8S
- Molmasse
- 589.74
Namen und Synonyme
CHEMBL360322SCHEMBL29813335BDBM5027717010.14272/YLDBWOUPHZGCJG-IGACXKNBSA-N.1doi:10.14272/YLDBWOUPHZGCJG-IGACXKNBSA-N.1VoruscharinVoruscharine3'',4''-Dihydrouscharin2α,3β-[[(5S,6R,7S,9R)-6-Hydroxy-9-methyl-8-oxa-1-thia-4-azaspiro[4.5]decane-6,7-diyl]bis(oxy)]-14-hydroxy-19-oxo-5α-card-20(22)-enolide14-Hydroxy-2α,3β-[[(5S,6R,7S,9R)-6-hydroxy-9-methyl-8-oxa-1-thia-4-azaspiro[4.5]decane-6,7-diyl]bis(oxy)]-19-oxo-5α-carda-20(22)-enolideCard-20(22)-enolide, 14-hydroxy-2,3-[[(5S,6R,7S,9R)-6-hydroxy-9-methyl-8-oxa-1-thia-4-azaspiro[4.5]decane-6,7-diyl]bis(oxy)]-19-oxo-, (2α,3β,5α)-
Datenbank-Bezeichner
- CAS
27892-03-1- PubChem CID
- 44387915
- ChEMBL
CHEMBL360322- Nikkaji
- J17.872A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 149 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 10
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 41
- Formalladung
- 0
- Komplexität
- 1.180
Physikochemische Eigenschaften
- Schmelzpunkt
- 165 °C · 165 °C
- Siedepunkt
- 794.7 · 794.7±60.0 °C(Predicted)
- Dichte
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 12.08 · 12.08±0.70(Predicted)
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