chempirical

Angoroside C

C36H48O19CAS 115909-22-3784.76 g/mol

Open in Covalent MOL file
OOOOOOHOOOOHOHOHOOHOHOOHOHHO
AcetalAlcoholAlkeneEsterEtherPhenol

Properties

Molecular formula
C36H48O19
Molar mass
784.76 g/mol
Exact mass
784.2790 Da
logP
-1.95Crippen estimate
Polar surface area
282.2 Ų
H-bond donors / acceptors
9 / 19
Rotatable bonds
14
Stereocentres
S, R, R, R, S, R, R, R, R, R, S, R, S, Sin 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
115909-22-3
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O
InChIKey
KLQXMRBGMLHBBQ-DQTDZZOCSA-N
InChI
InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-22(47-2)20(38)12-18)53-24(15-51-34-29(44)27(42)21(39)14-50-34)32(33)54-25(40)9-6-17-4-7-19(37)23(13-17)48-3/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3/b9-6+/t16-,21-,24+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-/m0/s1

Weigh it out

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

Work with Angoroside C

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