chempirical

Apigenin 7-O-(2G-rhamnosyl)gentiobioside

C33H40O19CAS 174284-20-9740.66 g/mol

Open in Covalent MOL file
OOOOOOHOOHOOOHOHHOHOOHOHOHOHHO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C33H40O19
Molar mass
740.66 g/mol
Exact mass
740.2164 Da
logP
-3.27Crippen estimate
Polar surface area
308.1 Ų
H-bond donors / acceptors
11 / 19
Rotatable bonds
9
Stereocentres
S, R, R, R, S, R, S, S, R, S, R, R, S, S, Rin SMILES atom order

Identifiers

CAS number
174284-20-9
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O
InChIKey
LXOPDILLGIDKLW-KDGNLIIISA-N
InChI
InChI=1S/C33H40O19/c1-11-22(38)25(41)29(45)32(47-11)52-30-27(43)24(40)20(10-46-31-28(44)26(42)23(39)19(9-34)50-31)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(35)5-3-12/h2-8,11,19-20,22-36,38-45H,9-10H2,1H3/t11-,19+,20+,22-,23+,24+,25+,26-,27-,28+,29+,30+,31+,32-,33+/m0/s1

Weigh it out

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

Work with Apigenin 7-O-(2G-rhamnosyl)gentiobioside

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

Rhoifolin17306-46-692 % similar Apigenin 7-O-rutinoside552-57-884 % similar Veronicastroside25694-72-881 % similar Neodiosmin38665-01-978 % similar Linarin480-36-474 % similar Apigetrin578-74-573 % similar Diosmin520-27-470 % similar Kaempferol 3-O-sophoroside 7-O-rhamnoside93098-79-468 % similar

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

Same formula

Grosvenorine156980-60-8 Robinin301-19-9 Clitorin55804-74-5

Elsewhere

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