Grisabutine

C36H40N2O6CAS 31008-18-1596.72 g/mol

Open in Covalent MOL file
NONOHOHOOHO
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.

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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

Daurisoline70553-76-396 % similar Dauricine524-17-491 % similar (+)-Isoliensinine6817-41-086 % similar (-)-Neferine2292-16-281 % similar Berbamine478-61-575 % similar Liensinine2586-96-175 % similar 16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2′,3′:17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, hydrochloride (1:2), (4aS,16aR)-6078-17-773 % similar Liensinine perchlorate2385-63-966 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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