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)-

C37H42Cl2N2O6CAS 6078-17-7681.65 g/mol

Open in Covalent MOL file
OOOOOHONNHClHCl
EtherPhenolTertiary amine

Properties

Molecular formula
C37H42Cl2N2O6
Molar mass
681.65 g/mol
Exact mass
680.2420 Da
Melting point
270 °C (decomposes)
logP
7.70Crippen estimate
Polar surface area
72.9 Ų
H-bond donors / acceptors
1 / 8
Rotatable bonds
3
Stereocentres
R, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
6078-17-7
SMILES
COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4.Cl.Cl
InChIKey
USRXDYNDPPUBSG-KKXMJGKMSA-N
InChI
InChI=1S/C37H40N2O6.2ClH/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;2*1H/t28-,29+;;/m0../s1

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Names and synonyms

3 names
  • Berbamine, dihydrochloride
  • Berbaman-12-ol, 6,6′,7-trimethoxy-2,2′-dimethyl-, dihydrochloride
  • 16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2′,3′:17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline, berbaman-12-ol deriv.

Work with 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)-

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.

Berbamine478-61-5Free base

Similar compounds

1-Isotetrandrine477-57-683 % similar Tetrandrine518-34-383 % similar Dauricine524-17-479 % similar Daurisoline70553-76-376 % similar Fangchinoline436-77-174 % similar (-)-Neferine2292-16-274 % similar Grisabutine31008-18-173 % similar (+)-Isoliensinine6817-41-071 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Tubocurarine chloride anhydrous57-94-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook