O-Methyl aloeresina-7

C₂₉H₃₀O₁₁CAS 329361-25-3554.55 g/mol

Open in Covalent MOL file

Alcohol Alkene Ester Ether Ketone Phenol

Properties

Molecular formula: C₂₉H₃₀O₁₁
Molar mass: 554.55 g/mol
Exact mass: 554.1788 Da
logP: 1.73Crippen estimate
Polar surface area: 173.0 Å²
H-bond donors / acceptors: 4 / 11
Rotatable bonds: 8
Stereocentres: S, R, S, S, Rin SMILES atom order
Double bonds: 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

329361-25-3

SMILES

CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)OC

InChIKey

WRLXHKDQSQMWSH-ZTUNSOAWSA-N

InChI

InChI=1S/C29H30O11/c1-14-10-20(37-3)24(27-23(14)19(33)12-18(38-27)11-15(2)31)28-29(26(36)25(35)21(13-30)39-28)40-22(34)9-6-16-4-7-17(32)8-5-16/h4-10,12,21,25-26,28-30,32,35-36H,11,13H2,1-3H3/b9-6+/t21-,25-,26+,28+,29-/m1/s1

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Names and synonyms

1 names

7-O-Methylaloeresin A

Work with O-Methyl aloeresina-7

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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