Gracilin D

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Basic information

CAS: 106849-36-9
Standard SMILES: CCC(=O)O[C@H]1[C@H](OC(C)=O)O[C@@H]2O[C@@H]3OC(=O)/C(=C\C=C4/CCCC(C)(C)C4)[C@@H]3[C@@H]21
InChIKey: JCWZFOPWRPXHOD-GTXMBTSLSA-N
Molecular formula: C23H30O8
Average molar mass: 434.5 g/mol
Monoisotopic mass: 434.19406791

Names & identifiers

Preferred name: Gracilin D
IUPAC: [(1S,2R,3R,4S,6S,8R,11Z)-4-acetyloxy-11-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] propanoate

Names & synonyms

Gracilin D106849-36-9Difuro(2,3-b:3',2'-d)furan-2(3H)-one, 5-(acetyloxy)-3-((3,3-dimethylcyclohexylidene)ethylidene)hexahydro-4-(1-oxopropoxy)-, (3aS-(3Z(E),3aalpha,3balpha,4alpha,5beta,6aalpha,7aalpha))-((1S,2R,3R,4S,6S,8R,11Z)-11-((2E)-2-(3,3-dimethylcyclohexylidene)ethylidene)-10-oxo-3-propoxy-5,7,9-trioxatricyclo(6.3.0.02,6)undecan-4-yl) acetate((1S,2R,3R,4S,6S,8R,11Z)-4-acetyloxy-11-((2E)-2-(3,3-dimethylcyclohexylidene)ethylidene)-10-oxo-5,7,9-trioxatricyclo(6.3.0.02,6)undecan-3-yl) propanoate[(1S,2R,3R,4S,6S,8R,11Z)-11-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-10-oxo-3-propoxy-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-4-yl] acetate[(1S,2R,3R,4S,6S,8R,11Z)-4-acetyloxy-11-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] propanoateRefChem:144260SCHEMBL29657437

Database identifiers

CAS: 106849-36-9
PubChem CID: 6442952

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 97.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 6
Heavy atoms: 31
Formal charge: 0
Complexity: 825

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Compound notes

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