chempirical

Grisabutine

C36H40N2O6CAS 31008-18-1596.72 g/mol

Open in Covalent MOL file
NONOOHOHOHO
EtherPhenolTertiary amine

Properties

Molecular formula
C36H40N2O6
Molar mass
596.72 g/mol
Exact mass
596.2886 Da
logP
6.16Crippen estimate
Polar surface area
94.9 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
8
Stereocentres
R, 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
31008-18-1
SMILES
CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC
InChIKey
FDABVSXGAMFQQH-IHLOFXLRSA-N
InChI
InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30+/m1/s1

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Names and synonyms

1 names
  • Magnolin

Work with Grisabutine

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

(+)-Isoliensinine6817-41-086 % similar (-)-Neferine2292-16-281 % similar (+)-Cepharanthine481-49-259 % similar (+)-Isocorydine475-67-240 % similar (+)-Glaucine475-81-037 % similar (4-Hydroxy-3-methoxyphenyl)acetonitrile4468-59-137 % similar (±)-Tetrahydropalmatine10097-84-435 % similar (-)-Tetrahydropalmatine483-14-735 % similar

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

Elsewhere

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