chempirical

Qingyangshengenin A

C49H72O17CAS 106644-33-1933.10 g/mol

Open in Covalent MOL file
OOOOOOOOOHOHOHOOOHOOOH
AcetalAlcoholAlkeneEsterEtherKetonePhenol

Properties

Molecular formula
C49H72O17
Molar mass
933.10 g/mol
Exact mass
932.4770 Da
logP
4.01Crippen estimate
Polar surface area
227.6 Ų
H-bond donors / acceptors
5 / 17
Rotatable bonds
12
Stereocentres
R, R, R, S, R, R, S, S, R, R, R, S, S, R, R, R, S, S, 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
106644-33-1
SMILES
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C8=CC=C(C=C8)O)C)C)C)OC)O
InChIKey
RSTNGBYEJQYFEJ-BVRKUPONSA-N
InChI
InChI=1S/C49H72O17/c1-25-41(52)33(57-7)21-39(60-25)65-43-27(3)62-40(23-35(43)59-9)66-42-26(2)61-38(22-34(42)58-8)63-32-15-16-45(5)30(20-32)14-17-48(55)36(45)24-37(64-44(53)29-10-12-31(51)13-11-29)46(6)47(54,28(4)50)18-19-49(46,48)56/h10-14,25-27,32-43,51-52,54-56H,15-24H2,1-9H3/t25-,26-,27-,32+,33-,34+,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46-,47-,48+,49-/m1/s1

Weigh it out

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

Work with Qingyangshengenin 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

Qingyangshengenin84745-94-868 % similar Oleandrin465-16-732 % similar Periplocin13137-64-932 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook