Chapliatrin

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Basic information

CAS: 57800-56-3
Standard SMILES: C=C1C(=O)O[C@@H]2C3O[C@](C)(CC[C@@H](O)[C@H]3COC(C)=O)C[C@@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12
InChIKey: XYDKBCJHVLMYMJ-REZVPLLZSA-N
Molecular formula: C24H32O10
Average molar mass: 480.5 g/mol
Monoisotopic mass: 480.19954721

Names & identifiers

Preferred name: Chapliatrin
IUPAC: [(2S,6R,7R,9R,12R,13R)-13-(acetyloxymethyl)-12-hydroxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradecan-7-yl] (Z)-2-(acetyloxymethyl)but-2-enoate
English name: (Z)-2-Acetoxymethyl-2-butenoic acid [(3aR,4R,6S,9S,10S,11R,11aS)-dodecahydro-10-acetoxymethyl-9-hydroxy-6-methyl-3-methylene-2-oxo-6,11-epoxycyclodeca[b]furan-4-yl] ester
Molecular formula: C24H32O10
Molecular weight: 480.5

Names & synonyms

CHAPLIATRINDTXSID2042000457800-56-3(1R,2S,6S,7R,9S,12S,13S)-13-((Acetyloxy)methyl)-12-hydroxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo(7.4.1.0,)tetradecan-7-yl (2E)-2-((acetyloxy)methyl)but-2-enoic acid(1R,2S,6S,7R,9S,12S,13S)-13-[(Acetyloxy)methyl]-12-hydroxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.0,]tetradecan-7-yl (2E)-2-[(acetyloxy)methyl]but-2-enoic acidRefChem:125019DTXCID00370851NSC249956(3aR,4R,6R,9R,10R,11aS)-10-[(Acetyloxy)methyl]-9-hydroxy-6-methyl-3-methylidene-2-oxododecahydro-6,11-epoxycyclodeca[b]furan-4-yl (2Z)-2-[(acetyloxy)methyl]but-2-enoate(Z)-2-Acetoxymethyl-2-butenoic acid [(3aR,4R,6S,9S,10S,11R,11aS)-dodecahydro-10-acetoxymethyl-9-hydroxy-6-methyl-3-methylene-2-oxo-6,11-epoxycyclodeca[b]furan-4-yl] ester2-Butenoic acid, 2-[(acetyloxy)methyl]-, (3aR,4R,6S,9S,10S,11R,11aS)-10-[(acetyloxy)methyl]dodecahydro-9-hydroxy-6-methyl-3-methylene-2-oxo-6,11-epoxycyclodeca[b]furan-4-yl ester, (2Z)- (9CI)

Database identifiers

CAS: 57800-56-3
PubChem CID: 5458480
DTXSID: DTXSID20420004

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 135 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 10
Rotatable bonds: 9
Heavy atoms: 34
Formal charge: 0
Complexity: 892

Physicochemical properties

Boiling point: 629.9 · 629.9±55.0 °C(Predicted)
Density: 1.28 · 1.28±0.1 g/cm3(Predicted)
pka: 14.45 · 14.45±0.70(Predicted)

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Compound notes

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