chempirical

Iristectorin A

C23H24O12CAS 37744-61-9492.43 g/mol

Open in Covalent MOL file
OOOHOOOOHOOHOHOHHO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C23H24O12
Molar mass
492.43 g/mol
Exact mass
492.1268 Da
logP
0.07Crippen estimate
Polar surface area
188.5 Ų
H-bond donors / acceptors
6 / 12
Rotatable bonds
6
Stereocentres
S, R, S, S, Rin 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
37744-61-9
SMILES
COC1=C(C=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChIKey
HFODKTZIQVSGJO-ZTATXHNCSA-N
InChI
InChI=1S/C23H24O12/c1-31-12-4-3-9(5-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3/t15-,18-,20+,21-,23-/m1/s1

Weigh it out

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

Work with Iristectorin A

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

Iridin491-74-785 % similar Tectoridin611-40-583 % similar Calycosin 7-o-beta-D-glucoside20633-67-470 % similar Tectorigenin 7-O-xylosylglucoside231288-19-068 % similar Nepitrin569-90-463 % similar Glycitin40246-10-462 % similar Homoplantaginin17680-84-159 % similar Sophoricoside152-95-458 % similar

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

Same formula

3-(Beta-D-Glucopyranosyloxy)-1,7-dihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione129025-96-3

Elsewhere

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