Basic information
- CAS
135545-90-3- Standard SMILES
CC1OC(OC2C(OC3C(OC4CCC5(C=O)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O- InChIKey
DASNBFUNOLNZDD-UHFFFAOYSA-N- Molecular formula
- C48H76O18
- Average molar mass
- 941.1 g/mol
- Monoisotopic mass
- 940.50316557
Overview
6-[(14b-Formyl-9-hydroxy-4,4,6a,6b,8a,11,11-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid has been reported in Periandra mediterranea with data available.
Names & identifiers
- Preferred name
- Periandradulcin C
- IUPAC
- 6-[(14b-formyl-9-hydroxy-4,4,6a,6b,8a,11,11-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
- English name
- periandradulcin C
- Molecular formula
- C48H76O18
- Molecular weight
- 941.11
Names & synonyms
Periandradulcin C135545-90-3RefChem:9288446-[(14b-formyl-9-hydroxy-4,4,6a,6b,8a,11,11-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acidDTXSID6092904622-hydroxy-25-oxoolean-12-en-3-yl 6-deoxyhexopyranosyl-(1->2)hexopyranosyl-(1->2)hexopyranosiduronic acid3-O-beta-(alpha-L-Rhamnopyranosyl(1-2)-beta-D-glucopyranosyl(1-2)-beta-D-glucuronopyranosyl)-22beta-hydroxyl-25-formylolean-18-ene3O-beta-(alpha-L-rhamnopyranosyl(1-2)-beta-D-glucopyranosyl(1-2)-beta-D-glucuronopyranosyl)-22 beta-hydroxyl-25-formylolean-18-enebeta-D-Glucopyranosiduronic acid, (3beta,22beta)-22-hydroxy-25-oxoolean-18-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-22β-Hydroxy-3β-[2-O-[2-O-(α-L-rhamnopyranosyl)-β-D-glucopyranosyl]-β-D-glucopyranuronosyloxy]olean-18-en-25-alβ-D-Glucopyranosiduronic acid, (3β,22β)-22-hydroxy-25-oxoolean-18-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-glucopyranosyl-(1→2)-
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 292 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 9
- Heavy atoms
- 66
- Formal charge
- 0
- Complexity
- 1,840
Physicochemical properties
- Boiling point
- 1019.2 · 1019.2±65.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- 2.76 · 2.76±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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