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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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

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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.

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Elsewhere

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