chempirical

(1R,1'R)-2,2'-(3,11-Dioxo-4,10-dioxatridecamethylene)-bis-(1,2,3,4-tetrahydro-6,7-dimethoxy-1-veratrylisoquindline)-dioxalate

C55H70N2O20CAS 96687-52-41079.16 g/mol

Open in Covalent MOL file
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Carboxylic acidEsterEtherTertiary amine

Properties

Molecular formula
C55H70N2O20
Molar mass
1079.16 g/mol
Exact mass
1078.4522 Da
logP
6.09Crippen estimate
Polar surface area
282.1 Ų
H-bond donors / acceptors
4 / 18
Rotatable bonds
24
Stereocentres
R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
96687-52-4
SMILES
COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2CCC(=O)OCCCCCOC(=O)CCN4CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)OC)OC)OC.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O
InChIKey
NGJVDNJEQWIMBU-DBGKOQSZSA-N
InChI
InChI=1S/C51H66N2O12.2C2H2O4/c1-56-42-14-12-34(28-44(42)58-3)26-40-38-32-48(62-7)46(60-5)30-36(38)16-20-52(40)22-18-50(54)64-24-10-9-11-25-65-51(55)19-23-53-21-17-37-31-47(61-6)49(63-8)33-39(37)41(53)27-35-13-15-43(57-2)45(29-35)59-4;2*3-1(4)2(5)6/h12-15,28-33,40-41H,9-11,16-27H2,1-8H3;2*(H,3,4)(H,5,6)/t40-,41-;;/m1../s1

Weigh it out

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

Work with (1R,1'R)-2,2'-(3,11-Dioxo-4,10-dioxatridecamethylene)-bis-(1,2,3,4-tetrahydro-6,7-dimethoxy-1-veratrylisoquindline)-dioxalate

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.

Ethanedioic acid hydrate (1:2)6153-56-6Hydrate Oxalic acid144-62-7Free acid Copper oxalate814-91-5Salt Ferric ammonium oxalate14221-47-7Salt Iron(II) oxalate516-03-0Salt Silver oxalate533-51-7Salt Potassium hydrogenoxalate127-95-7Salt Sodium oxalate62-76-0Salt Tin(II) oxalate814-94-8Salt Caesium oxalate1068-63-9Salt Lead(II) oxalate814-93-7Salt Lithium oxalate553-91-3Salt

Similar compounds

Atracurium besylate64228-81-547 % similar Cisatracurium besylate96946-42-847 % similar Liensinine2586-96-142 % similar (±)-Tetrahydropalmatine10097-84-442 % similar Rotundine2934-97-642 % similar D-Tetrahydropalmatine3520-14-742 % similar (-)-Tetrahydropalmatine483-14-742 % similar Fangchinoline436-77-142 % similar

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

Elsewhere

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