chempirical

1-Isotetrandrine

C38H42N2O6CAS 477-57-6622.76 g/mol

Open in Covalent MOL file
OOONOOON
EtherTertiary amine

Properties

Molecular formula
C38H42N2O6
Molar mass
622.76 g/mol
Exact mass
622.3043 Da
Melting point
181–182 °C
logP
7.16Crippen estimate
Polar surface area
61.9 Ų
H-bond donors / acceptors
0 / 8
Rotatable bonds
4
Stereocentres
S, Rin SMILES atom order

Identifiers

CAS number
477-57-6
SMILES
COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3
InChIKey
WVTKBKWTSCPRNU-XZWHSSHBSA-N
InChI
InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m0/s1

Weigh it out

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

Names and synonyms

15 names · show all
  • 16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2′,3′:17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline, 3,4,4a,5,16a,17,18,19-octahydro-12,21,22,26-tetramethoxy-4,17-dimethyl-, (4aS,16aR)-
  • Isotetrandrine
  • Berbaman, 6,6′,7,12-tetramethoxy-2,2′-dimethyl-
  • (4aS,16aR)-3,4,4a,5,16a,17,18,19-Octahydro-12,21,22,26-tetramethoxy-4,17-dimethyl-16H-1,24:6,9-dietheno-11,15-metheno-2H-pyrido[2′,3′:17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline
  • 16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2′,3′:17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline, 3,4,4a,5,16a,17,18,19-octahydro-12,21,22,26-tetramethoxy-4,17-dimethyl-, [4aS-(4aR*,16aS*)]-
  • (+)-Isotetrandrine
  • (R,S)-Tetrandrine
  • Isosinomenin A
  • Isosinomenine A
  • O,O′-Dimethylobamegine
  • O,O′-Dimethylstepholine
  • O-Methylberbamine
  • O,O-Dimethylstepholine
  • O,O-Dimethylobamegine
  • NSC 97338

Work with 1-Isotetrandrine

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

Berbamine478-61-586 % similar (+)-Cepharanthine481-49-284 % 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)-6078-17-783 % similar Fangchinoline436-77-183 % similar Dauricine524-17-468 % similar Daurisoline70553-76-365 % similar (-)-Neferine2292-16-264 % similar (+)-Isoliensinine6817-41-061 % similar

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

Same formula

Tetrandrine518-34-3 Cycleanine518-94-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook