16-Hydroxyingenol tetraacetate

HCID 3085013

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Basic information

CAS: 52557-30-9
Standard SMILES: CC(=O)OCC1=CC2C(=O)[C@]3(C=C(C)[C@H](OC(C)=O)[C@@]3(O)[C@@H]1OC(C)=O)[C@H](C)C[C@@H]1[C@H]2[C@@]1(C)COC(C)=O
InChIKey: LOSIVEQYDNWLAN-IAHPAADTSA-N
Molecular formula: C28H36O10
Average molar mass: 532.6 g/mol
Monoisotopic mass: 532.23084734

Names & identifiers

Preferred name: 16-Hydroxyingenol tetraacetate
IUPAC: [(1S,4S,5R,6R,10R,11S,12R,14R)-4,6-diacetyloxy-11-(acetyloxymethyl)-5-hydroxy-3,11,14-trimethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate

Names & synonyms

16-Hydroxyingenol tetraacetate52557-30-91H-2,8a-Methanocyclopenta(a)cyclopropa(e)cyclodecen-11-one, 5,7-bis(acetyloxy)-1,4-bis((acetyloxy)methyl)-1a,2,5,5a,6,9,10,10a-octahydro-5a-hydroxy-1,7,9-trimethyl-, (1S-(1alpha,1aalpha,2alpha,5beta,5abeta,6beta,8aalpha,9alpha,10aalpha))-DTXSID70966987[(1S,1aR,5R,5aR,6S,8aS,9R,10aR)-5,6-Bis(acetyloxy)-5a-hydroxy-1,7,9-trimethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulene-1,4-diyl]bis(methylene) diacetate[5,6-Bis(acetyloxy)-5a-hydroxy-1,7,9-trimethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulene-1,4-diyl]bis(methylene) diacetate

Database identifiers

CAS: 52557-30-9
PubChem CID: 3085013
DTXSID: DTXSID70966987

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 143 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 10
Rotatable bonds: 10
Heavy atoms: 38
Formal charge: 0
Complexity: 1,150

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