chempirical

Berbamine

C37H40N2O6CAS 478-61-5608.73 g/mol

Open in Covalent MOL file
OOOOOHONN
EtherPhenolTertiary amine

Properties

Molecular formula
C37H40N2O6
Molar mass
608.73 g/mol
Exact mass
608.2886 Da
Melting point
170 °C
logP
6.86Crippen estimate
Polar surface area
72.9 Ų
H-bond donors / acceptors
1 / 8
Rotatable bonds
3
Stereocentres
R, Sin SMILES atom order

Identifiers

CAS number
478-61-5
SMILES
COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4
InChIKey
DFOCUWZXJBAUSQ-URLMMPGGSA-N
InChI
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1

Weigh it out

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

Names and synonyms

8 names
  • 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-, (4aS,16aR)-
  • Berbaman-12-ol, 6,6′,7-trimethoxy-2,2′-dimethyl-
  • (4aS,16aR)-3,4,4a,5,16a,17,18,19-Octahydro-21,22,26-trimethoxy-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]isoquinolin-12-ol
  • Berbenine
  • 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-, [4aS-(4aR*,16aS*)]-
  • d-Berbamine
  • (+)-Berbamine
  • NSC 121842

Work with Berbamine

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

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)-6078-17-797 % similar 1-Isotetrandrine477-57-686 % similar Tetrandrine518-34-386 % similar Dauricine524-17-482 % similar Daurisoline70553-76-378 % similar (-)-Neferine2292-16-277 % similar (+)-Isoliensinine6817-41-073 % similar (+)-Cepharanthine481-49-273 % similar

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

Same formula

Fangchinoline436-77-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia