Arborside A

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Basic information

CAS: 128450-78-2
Standard SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]12
InChIKey: MLCOOYQKNSDMRD-HRNXZSIZSA-N
Molecular formula: C31H34O13
Average molar mass: 614.6 g/mol
Monoisotopic mass: 614.19994113

Overview

Arborside A has been reported in Nyctanthes arbor-tristis with data available.

Names & identifiers

Preferred name: Arborside A
IUPAC: methyl (1S,4aS,5S,6R,7R,7aR)-5,6-dibenzoyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Names & synonyms

Arborside A128450-78-2DTXSID60155904Cyclopenta(c)pyran-4-carboxylic acid, 5,6-bis(benzoyloxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S,4aS,5S,6R,7R,7aR)-methyl (1S,4aS,5S,6R,7R,7aR)-5,6-dibenzoyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylateMethyl (1S,4as,5S,6R,7R,7ar)-5,6-bis(benzoyloxy)-7-methyl-1-(((2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylic acidMethyl (1S,4as,5S,6R,7R,7ar)-5,6-bis(benzoyloxy)-7-methyl-1-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylic acidmethyl (1S,4aS,5S,6R,7R,7aR)-5,6-dibenzoyloxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylateRefChem:113736DTXCID3078395Methyl (1S,4aS,5S,6R,7R,7aR)-5,6-bis(benzoyloxy)-1-(beta-D-glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Database identifiers

CAS

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 188 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 13
Rotatable bonds: 11
Heavy atoms: 44
Formal charge: 0
Complexity: 1,050

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Compound notes

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