chempirical

Aloeresin D

C29H32O11CAS 105317-67-7556.56 g/mol

Open in Covalent MOL file
OOHOOHOOHOHOOOHO
AlcoholAlkeneEsterEtherPhenol

Properties

Molecular formula
C29H32O11
Molar mass
556.56 g/mol
Exact mass
556.1945 Da
logP
1.52Crippen estimate
Polar surface area
176.1 Ų
H-bond donors / acceptors
5 / 11
Rotatable bonds
8
Stereocentres
R, S, R, S, S, Rin SMILES atom order
Double bonds
EE/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
105317-67-7
SMILES
CC1=CC(=C(C2=C1C(=O)C=C(O2)C[C@@H](C)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)OC
InChIKey
OUGNWRCWQLUXHX-ACWXGELRSA-N
InChI
InChI=1S/C29H32O11/c1-14-10-20(37-3)24(27-23(14)19(33)12-18(38-27)11-15(2)31)28-29(26(36)25(35)21(13-30)39-28)40-22(34)9-6-16-4-7-17(32)8-5-16/h4-10,12,15,21,25-26,28-32,35-36H,11,13H2,1-3H3/b9-6+/t15-,21-,25-,26+,28+,29-/m1/s1

Weigh it out

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

Work with Aloeresin D

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

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook