Basic information
- CAS
143381-60-6- Standard SMILES
COC(=O)C1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CC=C4C5(C)CC(O)C(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1- InChIKey
DDDHUKSRQZZNCR-UHFFFAOYSA-N- Molecular formula
- C48H74O21
- Average molar mass
- 987.1 g/mol
- Monoisotopic mass
- 986.47225936
Overview
1-O-{3-[(4-O-Hexopyranosylpentopyranosyl)oxy]-2,23-dihydroxy-29-methoxy-28,29-dioxooleana-9(11),12-dien-28-yl}hexopyranose has been reported in Phytolacca acinosa with data available.
Names & identifiers
- Preferred name
- Esculentoside G
- IUPAC
- 2-O-methyl 4a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2,4a-dicarboxylate
- English name
- esculentoside G
- Molecular formula
- C48H74O21
- Molecular weight
- 987.09
Names & synonyms
Esculentoside G143381-60-62-O-methyl 4a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2,4a-dicarboxylateOleana-9(11),12-diene-28,29-dioic acid, 3-((4-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy)-2,23-dihydroxy-, 28-beta-D-glucopyranosyl 29-methyl ester, (2beta,3beta,4alpha,20beta)-DTXSID709318521-O-{3-[(4-O-Hexopyranosylpentopyranosyl)oxy]-2,23-dihydroxy-29-methoxy-28,29-dioxooleana-9(11),12-dien-28-yl}hexopyranoseOleana-9(11),12-diene-28,29-dioic acid, 3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-2,23-dihydroxy-, 28-β-D-glucopyranosyl 29-methyl ester, (2β,3β,4α,20β)-
Database identifiers
- CAS
143381-60-6- PubChem CID
- 3083377
- DTXSID
DTXSID70931852
Properties
Computed structural properties
- XLogP
- -1.3
- Topological polar surface area
- 342 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 21
- Rotatable bonds
- 12
- Heavy atoms
- 69
- Formal charge
- 0
- Complexity
- 1,990
Physicochemical properties
- Boiling point
- 1056.5 · 1056.5±65.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 12.52 · 12.52±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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