chempirical

Mulberroside A

C26H32O14CAS 102841-42-9568.53 g/mol

Open in Covalent MOL file
OHOOOHOOHOHOOHOHOHOHHOHO
AcetalAlcoholAlkeneEtherPhenol

Properties

Molecular formula
C26H32O14
Molar mass
568.53 g/mol
Exact mass
568.1792 Da
logP
-2.37Crippen estimate
Polar surface area
239.2 Ų
H-bond donors / acceptors
10 / 14
Rotatable bonds
8
Stereocentres
R, S, S, R, S, S, R, R, S, Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
102841-42-9
SMILES
OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey
HPSWAEGGWLOOKT-VUNDNAJOSA-N
InChI
InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1+/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • β-D-Glucopyranoside, 3-[(1E)-2-[4-(β-D-glucopyranosyloxy)-2-hydroxyphenyl]ethenyl]-5-hydroxyphenyl
  • β-D-Glucopyranoside, 3-[2-[4-(β-D-glucopyranosyloxy)-2-hydroxyphenyl]ethenyl]-5-hydroxyphenyl, (E)-
  • 3-[(1E)-2-[4-(β-D-Glucopyranosyloxy)-2-hydroxyphenyl]ethenyl]-5-hydroxyphenyl β-D-glucopyranoside
  • 2,5′-Dihydroxy-4,3′-bis(β-D-glucopyranosyloxy)-trans-stilbene

Work with Mulberroside 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

Piceid27208-80-675 % similar Rhaponticin155-58-868 % similar 2,3,5,4′-Tetrahydroxystilbene 2-O-β-D-glucoside82373-94-261 % similar Arbutin497-76-757 % similar α-Arbutin84380-01-857 % similar Isoliquiritin5041-81-653 % similar 2-Naphthalenyl β-D-galactopyranoside33993-25-852 % similar 6-Bromo-2-naphthalenyl β-D-glucopyranoside15548-61-552 % similar

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

Elsewhere

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