chempirical

Gypsogenin-3-O-glucuronide

C37H56O10CAS 96553-02-5660.85 g/mol

Open in Covalent MOL file
OOHOOOOOOHOHOH
AcetalAlcoholAldehydeAlkeneCarboxylic acidEsterEther

Properties

Molecular formula
C37H56O10
Molar mass
660.85 g/mol
Exact mass
660.3873 Da
logP
4.42Crippen estimate
Polar surface area
159.8 Ų
H-bond donors / acceptors
4 / 9
Rotatable bonds
5
Stereocentres
R, S, S, R, R, R, S, S, S, R, R, S, S, Sin 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
96553-02-5
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O)O
InChIKey
LHZZULHOQSQSJN-UPGAAKEKSA-N
InChI
InChI=1S/C37H56O10/c1-32(2)14-16-37(31(43)44)17-15-35(5)20(21(37)18-32)8-9-23-33(3)12-11-24(34(4,19-38)22(33)10-13-36(23,35)6)46-30-27(41)25(39)26(40)28(47-30)29(42)45-7/h8,19,21-28,30,39-41H,9-18H2,1-7H3,(H,43,44)/t21-,22+,23+,24-,25-,26-,27+,28-,30+,33-,34-,35+,36+,37-/m0/s1

Weigh it out

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

Work with Gypsogenin-3-O-glucuronide

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

Elsewhere

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