chempirical

Rutin trihydrate

C27H36O19CAS 250249-75-3664.57 g/mol

Open in Covalent MOL file
OOOOOOOHOHHOHOHOOHOHHOOHOHH2OH2OH2O
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C27H36O19
Molar mass
664.57 g/mol
Exact mass
664.1851 Da
logP
-4.16Crippen estimate
Polar surface area
363.9 Ų
H-bond donors / acceptors
10 / 16
Rotatable bonds
6
Stereocentres
S, R, R, R, R, R, S, S, R, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 143 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
250249-75-3
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.O.O.O
InChIKey
NLLBWFFSGHKUSY-JPRRWYCFSA-N
InChI
InChI=1S/C27H30O16.3H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;;;/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;3*1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;;;/m0.../s1

Weigh it out

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

Work with Rutin trihydrate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Rutin153-18-4Anhydrous

Similar compounds

Alcesefoliside124151-38-886 % similar Kaempferol-3-O-rutinoside17650-84-985 % similar Narcissin604-80-883 % similar Quercitrin522-12-381 % similar Quercetin 3-O-gentiobioside7431-83-679 % similar Clitorin55804-74-577 % similar Typhaneoside104472-68-675 % similar Robinin301-19-975 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook