(2R,7S,13R,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0(2),.0(2),(1).0(1),(1).0(1),(2)]docosan-11-yl acetate

HCID 56776216

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Basic information

CAS: 115458-72-5
Standard SMILES: CC(=O)OC1C(=O)[C@]2(C)C(CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]432)[C@@]23COC(=O)C[C@@H]2OC(C)(C)C13
InChIKey: IHOHGVDNDQTZGL-SHOHFCBWSA-N
Molecular formula: C28H32O10
Average molar mass: 528.5 g/mol
Monoisotopic mass: 528.19954721

Names & identifiers

Preferred name: (2R,7S,13R,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0(2),.0(2),(1).0(1),(1).0(1),(2)]docosan-11-yl acetate
IUPAC: [(2R,7S,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-11-yl] acetate

Names & synonyms

115458-72-5(2R,7S,13R,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0(2),.0(2),(1).0(1),(1).0(1),(2)]docosan-11-yl acetateorb3178088DTXSID301347727TN11683[(2R,7S,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-11-yl] acetate

Database identifiers

CAS: 115458-72-5
PubChem CID: 56776216
DTXSID: DTXSID301347727

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 131 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 10
Rotatable bonds: 3
Heavy atoms: 38
Formal charge: 0
Complexity: 1,150

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