methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Grundinformationen
- CAS
14511-72-9- Standard-SMILES
COC(=O)[C@]12CC[C@@H](C)[C@@](C)(O)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2- InChIKey
KVKFKYPXEAKDHI-VCZXUFQISA-N- Summenformel
- C31H50O4
- Durchschnittliche Molmasse
- 486,7 g/mol
- Monoisotopische Masse
- 486,37091007
Überblick
methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has been reported in Hedyotis lawsoniae, Myrianthus serratus, and other organisms with data available.
Namen und Bezeichner
- Bevorzugter Name
- methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
- IUPAC
- methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
- Englischer Name
- Methyl benthamate
- Summenformel
- C31H50O4
- Molmasse
- 486.73
Namen und Synonyme
methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate14511-72-9Methyl benthamatePomolic acid acetateBenthamic acid methyl esterMethyl pomolateRandialic acid A methyl ester3β,19-Dihydroxyurs-12-en-28-oic acid methyl ester3β,19α-Dihydroxyurs-12-ene-28-oic acid methyl esterUrs-12-en-28-oic acid, 3,19-dihydroxy-, methyl ester, (3β)-
Datenbank-Bezeichner
- CAS
14511-72-9- PubChem CID
- 457300
- Nikkaji
- J122.991E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 6,3
- Polarare Oberfläche (TPSA)
- 66,8 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 35
- Formalladung
- 0
- Komplexität
- 938
Physikochemische Eigenschaften
- Schmelzpunkt
- 130 · 130-131 °C
- Siedepunkt
- 556.842 · 556.842±50.00 °C(Press: 760.00 Torr)(predicted)
- Dichte
- 1.112 · 1.112±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.623 · 14.623±0.70(predicted)
Chemie und Industrie
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
Zugehörige Reaktionen
0
Keine Reaktionsaufzeichnungen unter den aktuellen Filterkriterien.
Notizen zur Verbindung
Wird geladen…