chempirical

Ligustroflavone

C33H40O18CAS 260413-62-5724.67 g/mol

Open in Covalent MOL file
OOOOOOHOOHOOOHHOHOOHOHHOOHOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C33H40O18
Molar mass
724.67 g/mol
Exact mass
724.2215 Da
logP
-2.25Crippen estimate
Polar surface area
287.9 Ų
H-bond donors / acceptors
10 / 18
Rotatable bonds
8
Stereocentres
S, R, R, R, R, R, S, S, R, S, S, R, R, R, 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
260413-62-5
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O
InChIKey
NULBHTHMVOCGOE-ZBCCAYPVSA-N
InChI
InChI=1S/C33H40O18/c1-11-22(37)25(40)28(43)31(46-11)45-10-20-24(39)27(42)30(51-32-29(44)26(41)23(38)12(2)47-32)33(50-20)48-15-7-16(35)21-17(36)9-18(49-19(21)8-15)13-3-5-14(34)6-4-13/h3-9,11-12,20,22-35,37-44H,10H2,1-2H3/t11-,12-,20+,22-,23-,24+,25+,26+,27-,28+,29+,30+,31+,32-,33+/m0/s1

Weigh it out

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

Work with Ligustroflavone

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

PubChem CAS Common Chemistry NIST WebBook