chempirical

Tubocurarine

C37H42Cl2N2O6CAS 57-94-3681.65 g/mol

Open in Covalent MOL file
OOHOOO−ONN+HClHCl
EtherPhenolQuaternary ammoniumTertiary amine

Properties

Molecular formula
C37H42Cl2N2O6
Molar mass
681.65 g/mol
Exact mass
680.2420 Da
Melting point
270 °C (decomposes)
logP
6.91Crippen estimate
Polar surface area
83.5 Ų
H-bond donors / acceptors
1 / 7
Rotatable bonds
2
Stereocentres
R, Sin SMILES atom order

Identifiers

CAS number
57-94-3
SMILES
COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl.Cl
InChIKey
GXFZCDMWGMFGFL-KKXMJGKMSA-N
InChI
InChI=1S/C37H40N2O6.2ClH/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);2*1H/t28-,29+;;/m0../s1

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

Names and synonyms

26 names · show all
  • 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3′,2′:14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolinium, 2,3,13a,14,15,16,25,25a-octahydro-9,19-dihydroxy-18,29-dimethoxy-1,14,14-trimethyl-, chloride, hydrochloride (1:1:1), (13aR,25aS)-
  • Tubocurarine, chloride, hydrochloride, (+)-
  • Tubocuraranium, 7′,12′-dihydroxy-6,6′-dimethoxy-2,2′,2′-trimethyl-, chloride, hydrochloride
  • 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3′,2′:14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolinium, 2,3,13a,14,15,16,25,25a-octahydro-9,19-dihydroxy-18,29-dimethoxy-1,14,14-trimethyl-, chloride, hydrochloride, (13aR,25aS)-
  • 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3′,2′:14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline, tubocuraranium deriv.
  • Amerizol
  • d-Paracurarine chloride
  • Tubarine
  • (+)-Tubocurarine chloride
  • d-Tubocurarine chloride
  • d-Tubocurarine dichloride
  • Delacurarine
  • Tubadil
  • Tubocurarine chloride
  • Dextrotubocurarine chloride
  • d-Tubocurarine hydrochloride
  • Tubocurarine hydrochloride
  • (+)-Tubocurarine hydrochloride
  • Intocostrine T
  • Amelizol
  • (+)-Tubocurarine dichloride
  • d-Tubocurarine
  • 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3′,2′:14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolinium, 2,3,13a,14,15,16,25,25a-octahydro-9,19-dihydroxy-18,29-dimethoxy-1,14,14-trimethyl-, chloride, hydrochloride, [13aR-(13aR*,25aS*)]-
  • d-(+)-Tubocurarine chloride
  • Curarin HAF
  • Introcostrin

Work with Tubocurarine

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

(-)-Neferine2292-16-264 % similar Dauricine524-17-464 % similar Berbamine478-61-563 % similar (+)-Isoliensinine6817-41-062 % similar Daurisoline70553-76-361 % similar Liensinine2586-96-160 % similar Fangchinoline436-77-157 % similar 1-Isotetrandrine477-57-653 % similar

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

Same formula

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)-6078-17-7

Elsewhere

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