chempirical

Nuezhenide

C31H42O17CAS 39011-92-2686.66 g/mol

Open in Covalent MOL file
OOOOOOHHOHOOHOOOOHOOHOHOH
AcetalAlcoholAlkeneEsterEtherPhenol

Properties

Molecular formula
C31H42O17
Molar mass
686.66 g/mol
Exact mass
686.2422 Da
logP
-2.52Crippen estimate
Polar surface area
260.6 Ų
H-bond donors / acceptors
8 / 17
Rotatable bonds
12
Stereocentres
S, R, S, S, R, 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
39011-92-2
SMILES
C/C=C\1/[C@@H](OC=C(C1CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)O)C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChIKey
STKUCSFEBXPTAY-YTECAPLWSA-N
InChI
InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17?,19-,20-,22-,23-,24+,25+,26-,27-,29+,30-,31+/m1/s1

Weigh it out

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

Work with Nuezhenide

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

Oleuropein32619-42-475 % similar Salidroside10338-51-946 % similar Genipin gentiobioside29307-60-644 % similar Verbenalin548-37-842 % similar Cornuside131189-57-641 % similar Geniposide24512-63-840 % similar Feretoside27530-67-240 % similar Deacetyl asperulosidic acid methyl ester52613-28-240 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook