chempirical

6-Monodeoxy-6-monoamino-beta-cyclodextrine

C42H71NO34CAS 29390-67-81134.00 g/mol

Open in Covalent MOL file
OOOHOOHOOHOHOOOHOHOOOOHHOOOOHOHOOOOHOHHOHOHOOHOHOHOHOHNH2
AcetalAlcoholEtherPrimary amine

Properties

Molecular formula
C42H71NO34
Molar mass
1134.00 g/mol
Exact mass
1133.3857 Da
logP
-15.26Crippen estimate
Polar surface area
559.8 Ų
H-bond donors / acceptors
21 / 35
Rotatable bonds
7
Stereocentres
R, S, R, R, R, S, R, R, R, R, S, R, R, R, R, S, R, R, R, R, S, R, R, R, R, S, R, R, R, R, S, R, R, R, Rin SMILES atom order

Identifiers

CAS number
29390-67-8
SMILES
C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)N
InChIKey
OZBFLQITCMCIOY-FOUAGVGXSA-N
InChI
InChI=1S/C42H71NO34/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-42,44-63H,1-7,43H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1

Weigh it out

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

Work with 6-Monodeoxy-6-monoamino-beta-cyclodextrine

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

α-Cyclodextrin10016-20-379 % similar γ-Cyclodextrin17465-86-079 % similar β-Cyclodextrin7585-39-979 % similar α-D-Lactose14641-93-161 % similar β-Lactose5965-66-261 % similar Mono-(6-Tetraethylenepentamine-6-deoxy)-beta-cyclodextrin343315-27-559 % similar Lactose, monohydrate10039-26-656 % similar β-Cyclodextrin-epichlorohydrin copolymer25655-42-956 % similar

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

Elsewhere

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