Basic information
- CAS
67244-49-9- Standard SMILES
COC(=O)C1=CO[C@@H](OC2OC(CO)C(O)C(O)C2O)[C@@H]2[C@H](C)[C@@H](O)[C@@H](O)[C@]12O- InChIKey
LGTHGFVYOAZGBN-NLGPCEMXSA-N- Molecular formula
- C17H26O12
- Average molar mass
- 422.4 g/mol
- Monoisotopic mass
- 422.14242626
Overview
PULCHELLOSIDE I has been reported in Aloysia chamaedryfolia and Sesamum angolense with data available.
Names & identifiers
- Preferred name
- Pulchelloside I
- IUPAC
- methyl (1S,4aR,5R,6R,7S,7aR)-4a,5,6-trihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
- English name
- pulchelloside I
- Molecular formula
- C17H26O12
- Molecular weight
- 422.38
Names & synonyms
PULCHELLOSIDE I67244-49-9DTXSID40320754methyl (1S,4aR,5R,6R,7S,7aR)-4a,5,6-trihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylatePulchelloside-Imethyl (1S,4aR,5R,6R,7S,7aR)-4a,5,6-trihydroxy-7-methyl-1-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5,6,7,7a-tetrahydro-1H-cyclopenta(c)pyran-4-carboxylateRefChem:177193DTXCID60271875PulchellosideNSC363977CHEMBL1995139SCHEMBL29425813
Show more names
(1S)-1α-(β-D-Glucopyranosyloxy)-1,4a,5,6,7,7aα-hexahydro-4aα,5α,6α-trihydroxy-7β-methylcyclopenta[c]pyran-4-carboxylic acid methyl ester(1S)-1,4a,5,6,7,7aα-Hexahydro-1α-(β-D-glucopyranosyloxy)-4aα,5α,6α-trihydroxy-7β-methylcyclopenta[c]pyran-4-carboxylic acid methyl esterCyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5,6-trihydroxy-7-methyl-, methyl ester, (1S,4aR,5R,6R,7S,7aR)-
NSC-363977NCI60_003341Cyclopenta[c]pyran-4-carboxylic acid, 1-(hexopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5,6-trihydroxy-7-methyl-, methyl ester, (1S,4aR,5R,6R,7S,7aR)-Methyl (1S,4aR,5R,6R,7S,7aR)-1-(hexopyranosyloxy)-4a,5,6-trihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylatemethyl (1S,4aR,5R,6R,7S,7aR)-4a,5,6-trihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Properties
Computed structural properties
- XLogP
- -2.9
- Topological polar surface area
- 196 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 654
Physicochemical properties
- Boiling point
- 650.1 · 650.1±55.0 °C(Predicted)
- Density
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- pka
- 11.4 · 11.40±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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