chempirical

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

C28H38O6CAS 87980-68-5470.61 g/mol

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AcetalAlcoholAlkeneEsterEtherKetone

Properties

Molecular formula
C28H38O6
Molar mass
470.61 g/mol
Exact mass
470.2668 Da
logP
4.13Crippen estimate
Polar surface area
82.1 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
2
Stereocentres
S, S, R, S, R, R, Rin SMILES atom order
Double bonds
ZE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
87980-68-5
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
InChIKey
STFFIQHUWFISBB-PDIBALFOSA-N
InChI
InChI=1S/C28H38O6/c1-9-14(2)24(30)33-22-15(3)12-27-16(4)10-19-20(25(19,5)6)18(21(27)29)11-17-13-32-26(7,8)34-23(17)28(22,27)31/h9,11-12,16,18-20,22-23,31H,10,13H2,1-8H3/b14-9-/t16-,18+,19-,20+,22+,23-,27+,28?/m1/s1

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Names and synonyms

1 names
  • Ingenol 3-angelate 5,20-acetonide

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

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ingenol mebutate75567-37-272 % similar Ingenol30220-46-350 % similar 20-Deoxyingenol54706-99-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Withaferin A5119-48-2

Elsewhere

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