Esculentoside C
Grundinformationen
- CAS
65931-92-2- Standard-SMILES
COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1- InChIKey
NMDFCFOQBAHNPV-RFTJXAPBSA-N- Summenformel
- C42H66O15
- Durchschnittliche Molmasse
- 811 g/mol
- Monoisotopische Masse
- 810,44017139
Überblick
Phytolaccoside D has been reported in Phytolacca americana with data available.
Namen und Bezeichner
- Bevorzugter Name
- Esculentoside C
- IUPAC
- (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- Englischer Name
- ESCULENTOSIDE C
- Summenformel
- C42H66O15
- Molmasse
- 810.96
Namen und Synonyme
Esculentoside C65931-92-2(2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidPhytolaccoside Dorb1680305SCHEMBL29664458DTXSID801109702Phytolaccoside D (Esculentoside C)TN6442AKOS040763469FS-9597HY-125121
Weitere Namen anzeigen
Olean-12-ene-28,29-dioicacid, 3-[(4-O-b-D-glucopyranosyl-b-D-xylopyranosyl)oxy]-23-hydroxy-,29-methyl ester, (3b,4a,20b)-Olean-12-ene-28,29-dioic acid, 3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-23-hydroxy-, 29-methyl ester, (3β,4α,20β)-(3beta,4alpha,20beta)-3-[(4-O-beta-D-Glucopyranosyl-beta-D-xylopyranosyl)oxy]-23-hydroxyolean-12-ene-28,29-dioic acid 29-methyl ester
CS-0089380NS00093710(2S,4aR,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-(((2S,3R,4R,5R)-3,4-dihydroxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid29-Methyl (3|A,4|A,20|A)-3-[(4-O-|A-D-glucopyranosyl-|A-D-xylopyranosyl)oxy]-23-hydroxyolean-12-ene-28,29-dioate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,8
- Polarare Oberfläche (TPSA)
- 242 Ų
- H-Brücken-Donoren
- 8
- H-Brücken-Akzeptoren
- 15
- Frei drehbare Bindungen
- 9
- Schwere Atome
- 57
- Formalladung
- 0
- Komplexität
- 1.570
Experimentelle und physikochemische Eigenschaften
Endocrine DisruptorsPotential endocrine disrupting compound
Physikochemische Eigenschaften
- Dichte
- 1.38 · 1.38
- Löslichkeit
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- Aggregatzustand
- powder
- Farbe
- White
Chemie und Industrie
Anbieter23 Anbieter
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