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Chemical structure of Ingenol-5,20-acetonide-3-O-angelate

GC33516

Ingenol-5,20-acetonide-3-O-angelate

Also known as [(1S,4S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] (Z)-2-methylbut-2-enoate

Ingenol-5,20-acetonide-3-O-angelate is a natural compound

ChemicalCAS87980-68-5MW470.6FormulaC28H38O6
CAS number
87980-68-5
Molecular weight
470.6
Formula
C28H38O6
Solubility
DMSO ： 50 mg/mL (106·25 mM; Need ultrasonic)
InChIKey
STFFIQHUWFISBB-PDIBALFOSA-N
Catalogue number
GC33516
Brand
GLPBIO
Computed properties PubChem CID 92044470 · XLogP 3 · TPSA 82.1 Ų · H-bond donors 1
XLogP
3
TPSA
82.1 Ų
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
3
Heavy atoms
34

SMILES C/C=C(/C)\C(=O)O[C@H]1C(=C[C@@]23C1([C@H]4C(=C[C@H](C2=O)[C@H]5[C@H](C5(C)C)C[C@H]3C)COC(O4)(C)C)O)C

Computed descriptors from PubChem (CID 92044470), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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