chempirical

Dodecanoic acid ingenol ester

C32H50O7CAS 54706-70-6546.75 g/mol

Open in Covalent MOL file
OOOOHOHOHOH
AlcoholAlkeneEsterKetone

Properties

Molecular formula
C32H50O7
Molar mass
546.75 g/mol
Exact mass
546.3557 Da
logP
4.40Crippen estimate
Polar surface area
124.3 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
12
Stereocentres
S, R, S, S, R, R, S, Rin SMILES atom 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
54706-70-6
SMILES
CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)CO)O)O)O)C)C
InChIKey
FEZDDYPHEHMXLF-YFQQJSGYSA-N
InChI
InChI=1S/C32H50O7/c1-6-7-8-9-10-11-12-13-14-15-24(34)39-31-18-21(3)30-17-20(2)26(35)32(30,38)27(36)22(19-33)16-23(28(30)37)25(31)29(31,4)5/h16-17,21,23,25-27,33,35-36,38H,6-15,18-19H2,1-5H3/t21-,23+,25-,26+,27-,30+,31+,32-/m1/s1

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Work with Dodecanoic acid ingenol ester

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

Ingenol30220-46-352 % similar Ingenol mebutate75567-37-241 % similar 20-Deoxyingenol54706-99-941 % similar 12-O-Tetradecanoylphorbol-13-acetate16561-29-832 % similar

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

Elsewhere

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