chempirical

Lobetyolinin

C26H38O13CAS 142451-48-7558.58 g/mol

Open in Covalent MOL file
OHOOOOOHHOOHOHOHOHOHHO
AcetalAlcoholAlkeneAlkyneEther

Properties

Molecular formula
C26H38O13
Molar mass
558.58 g/mol
Exact mass
558.2312 Da
logP
-3.73Crippen estimate
Polar surface area
219.0 Ų
H-bond donors / acceptors
9 / 13
Rotatable bonds
11
Double bonds
E, EE/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
142451-48-7
SMILES
C/C=C/C#CC#CC(C(/C=C/CCCO)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
InChIKey
GDLSOFWVVAOUJI-FWTOVJONSA-N
InChI
InChI=1S/C26H38O13/c1-2-3-4-5-7-10-15(29)16(11-8-6-9-12-27)37-26-24(35)22(33)20(31)18(39-26)14-36-25-23(34)21(32)19(30)17(13-28)38-25/h2-3,8,11,15-35H,6,9,12-14H2,1H3/b3-2+,11-8+

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Work with Lobetyolinin

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

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

Elsewhere

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