chempirical

Agrimol B

C37H46O12CAS 55576-66-4682.76 g/mol

Open in Covalent MOL file
OHOOHOHOOHOOHOOHHOO
EtherKetonePhenol

Properties

Molecular formula
C37H46O12
Molar mass
682.76 g/mol
Exact mass
682.2989 Da
logP
6.64Crippen estimate
Polar surface area
211.3 Ų
H-bond donors / acceptors
7 / 12
Rotatable bonds
15
Stereocentres
Sin 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
55576-66-4
SMILES
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)[C@@H](C)CC)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O)O)C)OC
InChIKey
BVLHMPZMQVWDGX-INIZCTEOSA-N
InChI
InChI=1S/C37H46O12/c1-9-12-23(38)25-32(44)19(29(41)17(5)36(25)48-7)14-21-31(43)22(35(47)27(34(21)46)28(40)16(4)11-3)15-20-30(42)18(6)37(49-8)26(33(20)45)24(39)13-10-2/h16,41-47H,9-15H2,1-8H3/t16-/m0/s1

Weigh it out

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

Work with Agrimol B

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

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)12777-70-734 % similar Methylophiopogonanone B74805-91-734 % similar Atpenin A 5119509-24-933 % similar Mycophenolic acid24280-93-131 % similar (-)-Farrerol24211-30-130 % similar 1-(4-Methoxyphenyl)-1-butanone4160-51-430 % similar Ubiquinol992-78-930 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook