chempirical

Grosvenorine

C33H40O19CAS 156980-60-8740.66 g/mol

Open in Covalent MOL file
OOOOHOOOOHOHOOHOOHOHHOHOHOHOHO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C33H40O19
Molar mass
740.66 g/mol
Exact mass
740.2164 Da
logP
-2.89Crippen estimate
Polar surface area
308.1 Ų
H-bond donors / acceptors
11 / 19
Rotatable bonds
8
Stereocentres
S, R, R, R, S, S, R, R, R, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
156980-60-8
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=C(C=C6)O)O)O)O
InChIKey
FFGGWIVHOGEVSP-NWQOLJAQSA-N
InChI
InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)51-29-22(40)18-15(36)7-14(8-16(18)49-28(29)12-3-5-13(35)6-4-12)48-33-30(25(43)20(38)11(2)47-33)52-32-27(45)24(42)21(39)17(9-34)50-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24-,25+,26+,27+,30+,31-,32-,33-/m0/s1

Weigh it out

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

Work with Grosvenorine

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

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

Same formula

Apigenin 7-O-(2G-rhamnosyl)gentiobioside174284-20-9 Robinin301-19-9 Clitorin55804-74-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook