(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Basic information
- CAS
89808-50-4- 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)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1- InChIKey
OHDFISPWADYJIW-ZKVNBNTASA-N- Molecular formula
- C37H58O12
- Average molar mass
- 694.8 g/mol
Overview
OHDFISPWADYJIW-ZKVNBNTASA-N has been reported in Phytolacca acinosa and Phytolacca thyrsiflora with data available.
Names & identifiers
- Preferred name
- (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- IUPAC
- (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- English name
- ESCULENTOSIDE D
- Molecular formula
- C37H58O12
- Molecular weight
- 694.85
Names & synonyms
Esculentoside D89808-50-4orb1992587AKOS040734130FS-9598T123975Phytolaccagenin 3-glucoside3-O-(beta-D-Glucopyranosyl)phytolaccageninOlean-12-ene-28,29-dioic acid, 3-(β-D-glucopyranosyloxy)-2,23-dihydroxy-, 29-methyl ester, (2β,3β,4α,20β)-
Database identifiers
- CAS
89808-50-4
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 203 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 7
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,350
Physicochemical properties
- Boiling point
- 815.8 · 815.8±65.0 °C(Predicted)
- Density
- 1.35 · 1.35
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- powder
- pka
- 4.39 · 4.39±0.70(Predicted)
- color
- White
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Compound notes
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