chempirical

Complanatuside

C28H32O16CAS 116183-66-5624.55 g/mol

Open in Covalent MOL file
OOHOOOOHOHOHOHOOOHOHOHHOO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C28H32O16
Molar mass
624.55 g/mol
Exact mass
624.1690 Da
logP
-2.47Crippen estimate
Polar surface area
258.4 Ų
H-bond donors / acceptors
9 / 16
Rotatable bonds
8
Stereocentres
S, R, S, S, R, S, R, S, S, Rin 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
116183-66-5
SMILES
COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1
InChIKey
KKPKUPKKMALLKG-QDYVESOYSA-N
InChI
InChI=1S/C28H32O16/c1-39-12-6-13(31)17-14(7-12)41-25(26(20(17)34)44-28-24(38)22(36)19(33)16(9-30)43-28)10-2-4-11(5-3-10)40-27-23(37)21(35)18(32)15(8-29)42-27/h2-7,15-16,18-19,21-24,27-33,35-38H,8-9H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1

Weigh it out

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

Names and synonyms

2 names
  • 4H-1-Benzopyran-4-one, 3-(β-D-glucopyranosyloxy)-2-[4-(β-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-
  • 3-(β-D-Glucopyranosyloxy)-2-[4-(β-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one

Work with Complanatuside

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

Astragalin480-10-473 % similar Isorhamnetin 3-O-glucoside5041-82-772 % similar Cacticin6743-92-672 % similar Juglanin5041-67-872 % similar Quercetin-3-O-B-D-glucose-7-O-B-D-gentiobiosiden60778-02-171 % similar Grosvenorine156980-60-870 % similar Kaempferol 3-O-sophoroside 7-O-rhamnoside93098-79-470 % similar Kaempferol 7-O-glucoside16290-07-669 % similar

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

Same formula

Isorhamnetin 3-O-neohesperidoside55033-90-4 Narcissin604-80-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook