Liensinine

C37H42N2O6CAS 2586-96-1610.75 g/mol

Open in Covalent MOL file
OOHOOONHON
EtherPhenolTertiary amine

Properties

Molecular formula
C37H42N2O6
Molar mass
610.75 g/mol
Exact mass
610.3043 Da
Melting point
95–99 °C
logP
6.46Crippen estimate
Polar surface area
83.9 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
9
Stereocentres
R, Rin SMILES atom order

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P301+P316, P304+P340, P319, P321, P330, P403+P233, P405, P501

Identifiers

CAS number
2586-96-1
SMILES
COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2
InChIKey
XCUCMLUTCAKSOZ-FIRIVFDPSA-N
InChI
InChI=1S/C37H42N2O6/c1-38-14-13-26-20-35(43-4)37(22-29(26)30(38)16-23-6-9-27(40)10-7-23)45-33-18-24(8-11-32(33)41)17-31-28-21-36(44-5)34(42-3)19-25(28)12-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1

Weigh it out

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

Names and synonyms

3 names
  • Phenol, 4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-2-[[(1R)-1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinyl]oxy]-
  • Phenol, 4-[(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl]-2-[[1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinyl]oxy]-, [R-(R*,R*)]-
  • 4-[[(1R)-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-2-[[(1R)-1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinyl]oxy]phenol

Work with Liensinine

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Liensinine (diperchlorate)5088-90-4Salt Liensinine perchlorate2385-63-9Salt

Similar compounds

(-)-Neferine2292-16-286 % similar Dauricine524-17-482 % similar Grisabutine31008-18-175 % similar Berbamine478-61-571 % 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)-6078-17-769 % similar Fangchinoline436-77-161 % similar Tubocurarine chloride anhydrous57-94-360 % similar 1-Isotetrandrine477-57-659 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(+)-Isoliensinine6817-41-0 Daurisoline70553-76-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook