chempirical

(-)-Neferine

C38H44N2O6CAS 2292-16-2624.78 g/mol

Open in Covalent MOL file
OOOONHOON
EtherPhenolTertiary amine

Properties

Molecular formula
C38H44N2O6
Molar mass
624.78 g/mol
Exact mass
624.3199 Da
Melting point
59–61 °C
logP
6.76Crippen estimate
Polar surface area
72.9 Ų
H-bond donors / acceptors
1 / 8
Rotatable bonds
10
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
2292-16-2
SMILES
COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@H]5c6cc(OC)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CCN2C)cc1
InChIKey
MIBATSHDJRIUJK-ZWXJPIIXSA-N
InChI
InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32+/m1/s1

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

Names and synonyms

6 names
  • Phenol, 4-[[(1S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-2-[[(1R)-1,2,3,4-tetrahydro-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-7-isoquinolinyl]oxy]-
  • Neferine
  • 4-[[(1S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-2-[[(1R)-1,2,3,4-tetrahydro-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-7-isoquinolinyl]oxy]phenol
  • Neferin
  • 4′′-O-Methylliensinine
  • Methylliensinine

Work with (-)-Neferine

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

(+)-Isoliensinine6817-41-095 % similar Liensinine2586-96-186 % similar Daurisoline70553-76-384 % similar Grisabutine31008-18-181 % similar Berbamine478-61-577 % similar Liensinine perchlorate2385-63-975 % similar Liensinine (diperchlorate)5088-90-475 % 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)-6078-17-774 % similar

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

Same formula

Dauricine524-17-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook