1,4-Bis[[(8α,9R)-10,11-dihydro-6′-methoxycinchonan-9-yl]oxy]-9,10-anthracenedione

C₅₄H₅₆N₄O₆CAS 176097-24-8857.06 g/mol

Open in Covalent MOL file

Ether Ketone Tertiary amine

Properties

Molecular formula: C₅₄H₅₆N₄O₆
Molar mass: 857.06 g/mol
Exact mass: 856.4200 Da
logP: 10.06Crippen estimate
Polar surface area: 103.3 Å²
H-bond donors / acceptors: 0 / 10
Rotatable bonds: 12
Stereocentres: R, S, S, R, R, S, S, Rin SMILES atom order

Identifiers

CAS number

176097-24-8

SMILES

CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Oc1ccc(O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3CC)c2c1C(=O)c1ccccc1C2=O)c1ccnc2ccc(OC)cc12

InChIKey

ARCFYUDCVYJQRN-KESJXZTCSA-N

InChI

InChI=1S/C54H56N4O6/c1-5-31-29-57-23-19-33(31)25-45(57)53(39-17-21-55-43-13-11-35(61-3)27-41(39)43)63-47-15-16-48(50-49(47)51(59)37-9-7-8-10-38(37)52(50)60)64-54(46-26-34-20-24-58(46)30-32(34)6-2)40-18-22-56-44-14-12-36(62-4)28-42(40)44/h7-18,21-22,27-28,31-34,45-46,53-54H,5-6,19-20,23-26,29-30H2,1-4H3/t31-,32-,33-,34-,45-,46-,53+,54+/m0/s1

Weigh it out

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

Names and synonyms

4 names

9,10-Anthracenedione, 1,4-bis[[(8α,9R)-10,11-dihydro-6′-methoxycinchonan-9-yl]oxy]-
(DHQ)2AQN
1,4-Bis(dihydroquinine)anthraquinone
1,4-Bis(9-O-dihydroquininyl)anthraquinone

Work with 1,4-Bis[[(8α,9R)-10,11-dihydro-6′-methoxycinchonan-9-yl]oxy]-9,10-anthracenedione

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

(8α,9R)-(8′′α,9′′R)-9,9′′-[(2,5-Diphenyl-4,6-pyrimidinediyl)bis(oxy)]bis[10,11-dihydro-6′-methoxycinchonan]149820-65-566 % similar Dihydroquinidine1435-55-863 % similar Quinine130-95-047 % similar Quinidine56-54-247 % similar Quinine hydrochloride130-89-245 % similar (-)-Quinine dihydrochloride60-93-545 % similar Quinine bisulfate549-56-445 % similar Quinine sulfate804-63-745 % similar

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

Elsewhere

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