4,4'-(Methylenebis((5-butanoyl-2,4,6-trihydroxy-3,1-phenylene)methylene))bis(2-acetyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one)

C₄₃H₄₈O₁₆CAS 12777-70-7820.84 g/mol

Open in Covalent MOL file

Alkene Ketone Phenol

Properties

Molecular formula: C₄₃H₄₈O₁₆
Molar mass: 820.84 g/mol
Exact mass: 820.2942 Da
logP: 6.21Crippen estimate
Polar surface area: 304.7 Å²
H-bond donors / acceptors: 10 / 16
Rotatable bonds: 14

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

12777-70-7

SMILES

CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O)CC3=C(C(=C(C(=C3O)C(=O)CCC)O)CC4=C(C(C(=O)C(=C4O)C(=O)C)(C)C)O)O)O

InChIKey

PRVKSKWNDSLRBY-UHFFFAOYSA-N

InChI

InChI=1S/C43H48O16/c1-9-11-24(46)28-32(50)18(30(48)20(34(28)52)14-22-36(54)26(16(3)44)40(58)42(5,6)38(22)56)13-19-31(49)21(35(53)29(33(19)51)25(47)12-10-2)15-23-37(55)27(17(4)45)41(59)43(7,8)39(23)57/h48-57H,9-15H2,1-8H3

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Names and synonyms

1 names

Dryocrassin

Work with 4,4'-(Methylenebis((5-butanoyl-2,4,6-trihydroxy-3,1-phenylene)methylene))bis(2-acetyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one)

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

Agrimol B55576-66-434 % similar

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

Elsewhere

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