chempirical

Isopsoralenoside

C17H18O9CAS 905954-18-9366.32 g/mol

Open in Covalent MOL file
OOOHOOHOHOHOOH
AcetalAlcoholAlkeneCarboxylic acidEther

Properties

Molecular formula
C17H18O9
Molar mass
366.32 g/mol
Exact mass
366.0951 Da
logP
-0.29Crippen estimate
Polar surface area
149.8 Ų
H-bond donors / acceptors
5 / 8
Rotatable bonds
5
Stereocentres
S, R, S, S, Rin SMILES atom order
Double bonds
ZE/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
905954-18-9
SMILES
C1=CC2=C(C=CO2)C(=C1/C=C\C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChIKey
CAMYXILYLXYDFE-MIVOEOINSA-N
InChI
InChI=1S/C17H18O9/c18-7-11-13(21)14(22)15(23)17(25-11)26-16-8(2-4-12(19)20)1-3-10-9(16)5-6-24-10/h1-6,11,13-15,17-18,21-23H,7H2,(H,19,20)/b4-2-/t11-,13-,14+,15-,17+/m1/s1

Weigh it out

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

Work with Isopsoralenoside

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

Erigeroside59219-76-042 % similar 2,3,5,4′-Tetrahydroxystilbene 2-O-β-D-glucoside82373-94-242 % similar Helicin618-65-541 % similar Isoliquiritin5041-81-641 % similar Picein530-14-340 % similar Helicide80154-34-340 % similar Skimmin93-39-040 % similar Syringin118-34-339 % similar

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

Elsewhere

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