(5aS,8aS,9R)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
Basic information
- CAS
11024-59-2- Standard SMILES
COc1cc([C@@H]2c3cc4c(c(OC5OC(CO)C(O)C(O)C5O)c3C[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC- InChIKey
PAIASCMUTMHGHU-IYYSSXGZSA-N- Molecular formula
- C28H32O13
- Average molar mass
- 576.5 g/mol
- Monoisotopic mass
- 576.18429107
Names & identifiers
- Preferred name
- (5aS,8aS,9R)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
- IUPAC
- (5aS,8aS,9R)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
- English name
- (-)-beta-Peltatin-5-O-beta-D-glucopyranoside
- Molecular formula
- C28H32O13
- Molecular weight
- 576.55
Names & synonyms
(5aS,8aS,9R)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-oneNSC163025orb1990546DTXSID30911554AKOS040736332(5aS,8aS,9R)-8-Oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-4-yl hexopyranoside8-Oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-4-yl hexopyranosideβ-Peltatin 5-O-glucoside(-)-beta-Peltatin-5-O-beta-D-glucopyranosideFuro[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 10-(β-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aR)-
Database identifiers
- CAS
11024-59-2- PubChem CID
- 294473
- DTXSID
DTXSID30911554
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 172 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 7
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 907
Physicochemical properties
- Boiling point
- 798 · 798.0±60.0 °C(Predicted)
- Density
- 1.468 · 1.468±0.06 g/cm3(Predicted)
- pka
- 12.77 · 12.77±0.70(Predicted)
- FDA UNII
- 1673 AQJ022 · 1673AQJ022
Chemistry & industry
Applications
Uses(-)-β-Peltatin-5-O-beta-D-glucopyranoside is an active compound. (-)-β-Peltatin-5-O-beta-D-glucopyranoside can be isolated from P. peltatum L[1].
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Compound notes
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