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Mono- (6-ethanediamine-6-deoxy) -β-Cyclodextrin

CAT: 1489-M5610-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:1489-M5610-01Size:250 mg
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CAS Number
60984-63-6

Chemical Information

6A-[(2-aminoethyl)amino]-6A-deoxy-beta-Cyclodextrin
CAS Number60984-63-6
PubChem CID11062196
IUPAC Name(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5-[(2-aminoethylamino)methyl]-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
Molecular FormulaC44H76N2O34
Molecular Weight1177.1
XLogP-15.7
Topological Polar Surface Area572
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count36
Rotatable Bond Count10
Heavy Atom Count80
Formal Charge0
Complexity1900
SMILES
C(CNC[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
InChI
InChI=1S/C44H76N2O34/c45-1-2-46-3-10-31-17(53)24(60)38(67-10)75-32-11(4-47)69-40(26(62)19(32)55)77-34-13(6-49)71-42(28(64)21(34)57)79-36-15(8-51)73-44(30(66)23(36)59)80-37-16(9-52)72-43(29(65)22(37)58)78-35-14(7-50)70-41(27(63)20(35)56)76-33-12(5-48)68-39(74-31)25(61)18(33)54/h10-44,46-66H,1-9,45H2/t10-,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-,43-,44-/m1/s1
InChIKey
NVTGXPLADYDNKR-LZITWAFGSA-N
Chemical Structure
2D Structure
2D structure of 6A-[(2-aminoethyl)amino]-6A-deoxy-beta-Cyclodextrin
CAS: 60984-63-6
CID: 11062196
Formula: C44H76N2O34
MW: 1177.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1177.1
XLogP3-15.7
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count36
Rotatable Bond Count10
Exact Mass1176.4279475
Monoisotopic Mass1176.4279475
Topological Polar Surface Area572 Ų
Heavy Atom Count80
Formal Charge0
Complexity1900
Isotope Atom Count0
Defined Atom Stereocenter Count35
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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