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6-Monodeoxy-6-monoazido-beta-cyclodextrin

CAT: 0127-BICY1079-01Size: 100 mgDry Ice: NoHazardous: No
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CAS Number
98169-85-8
MDL Number
MFCD05864973

Chemical Information

6-Deoxy-6-azido-beta-cyclodextrin
CAS Number98169-85-8
PubChem CID11136972
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-(azidomethyl)-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 FormulaC42H69N3O34
Molecular Weight1160.0
XLogP-13.4
Topological Polar Surface Area548
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count36
Rotatable Bond Count8
Heavy Atom Count79
Formal Charge0
Complexity1980
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=[N+]=[N-]
InChI
InChI=1S/C42H69N3O34/c43-45-44-1-8-29-15(52)22(59)36(66-8)74-30-9(2-46)68-38(24(61)17(30)54)76-32-11(4-48)70-40(26(63)19(32)56)78-34-13(6-50)72-42(28(65)21(34)58)79-35-14(7-51)71-41(27(64)20(35)57)77-33-12(5-49)69-39(25(62)18(33)55)75-31-10(3-47)67-37(73-29)23(60)16(31)53/h8-42,46-65H,1-7H2/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
InChIKey
CNXCXSMYMLPAMS-FOUAGVGXSA-N
Chemical Structure
2D Structure
2D structure of 6-Deoxy-6-azido-beta-cyclodextrin
CAS: 98169-85-8
CID: 11136972
Formula: C42H69N3O34
MW: 1160.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1160.0
XLogP3-13.4
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count36
Rotatable Bond Count8
Exact Mass1159.3762463
Monoisotopic Mass1159.3762463
Topological Polar Surface Area548 Ų
Heavy Atom Count79
Formal Charge0
Complexity1980
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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