chempirical

Ingenol mebutate

C25H34O6CAS 75567-37-2430.54 g/mol

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AlcoholAlkeneEsterKetone

Properties

Molecular formula
C25H34O6
Molar mass
430.54 g/mol
Exact mass
430.2355 Da
logP
2.33Crippen estimate
Polar surface area
104.1 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
3
Stereocentres
S, S, R, R, S, R, R, Rin SMILES atom order
Double bonds
ZE/Z, in SMILES order

Identifiers

CAS number
75567-37-2
SMILES
C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIKey
VDJHFHXMUKFKET-UXMMOKKRSA-N
InChI
InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16-,17-,18+,19-,21+,24+,25+/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names
  • 2-Butenoic acid, 2-methyl-, (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-6-yl ester, (2Z)-
  • 2-Butenoic acid, 2-methyl-, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-6-yl ester, [1aR-[1aα,2β,5β,5aβ,6β(Z),8aα,9α,10aα]]-
  • 1H-2,8a-Methanocyclopenta[a]cyclopropa[e]cyclodecene, 2-butenoic acid deriv.
  • 3-Angeloylingenol
  • Euphorbia factor An1
  • Euphorbia factor H1
  • 3-Ingenyl angelate
  • Ingenol 3-angelate
  • PEP 005
  • Picato
  • Ingenol 3-mebutate

Work with Ingenol mebutate

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

Ingenol30220-46-371 % similar

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

Same formula

Methyl (17α,20E)-17,20-[(1-methoxyethylidene)bis(oxy)]-3-oxo-19-norpregna-4,20-diene-21-carboxylate1370003-76-1 Budesonide51333-22-3 (22R)-Budesonide51372-29-3

Elsewhere

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