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Hydroxypropyl-beta-cyclodextrin

CAT: 0013-GTR19197513Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19197513Size:25 mg
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Description
Hydroxypropyl-beta-cyclodextrin (HPbCD) is a cyclodextrin derivative investigated as a therapeutic candidate for Niemann-Pick disease type C, receiving initial regulatory approval in 2009. Its application extends to in vitro and in vivo research for solubilizing compounds and mobilizing cholesterol in cellular models.
CAS Number
107745-73-3
Field of Research
Infectious Disease & Virology
Smiles
[H][C@@]12O[C@H] (COCC (C) O) [C@@] ([H]) (O[C@@]3 ([H]) O[C@H] (COCC (C) O) [C@@] ([H]) (O[C@@]4 ([H]) O[C@H] (COCC (C) O) [C@@] ([H]) (O[C@@]5 ([H]) O[C@H] (COCC (C) O) [C@@] ([H]) (O[C@@]6 ([H]) O[C@H] (COCC (C) O) [C@@] ([H]) (O[C@@]7 ([H]) O[C@H] (COCC (C) O) [C@@] ([H]) (O[C@@]8 ([H]) O[C@H] (COCC (C) O) [C@@] ([H]) (O1) [C@H] (O) [C@H]8O) [C@H] (O) [C@H]7O) [C@H] (O) [C@H]6O) [C@H] (O) [C@H]5O) [C@H] (O) [C@H]4O) [C@H] (O) [C@H]3O) [C@H] (O) C2O
Molecular Formula
C63H112O42
Molecular Weight
1541.547
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-Hydroxypropyl-Beta-Cyclodextrin

Derivative of beta-cyclodextrin that is used as an excipient for steroid drugs and as a lipid chelator.

CAS Number107745-73-3
PubChem CID14049689
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)-5,10,15,20,25,30,35-heptakis(2-hydroxypropoxymethyl)-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 FormulaC63H112O42
Molecular Weight1541.5
XLogP-13
Topological Polar Surface Area619
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count42
Rotatable Bond Count28
Heavy Atom Count105
Formal Charge0
Complexity2010
SMILES
CC(COC[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)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)O)O)O
InChI
InChI=1S/C63H112O42/c1-22(64)8-85-15-29-50-36(71)43(78)57(92-29)100-51-30(16-86-9-23(2)65)94-59(45(80)38(51)73)102-53-32(18-88-11-25(4)67)96-61(47(82)40(53)75)104-55-34(20-90-13-27(6)69)98-63(49(84)42(55)77)105-56-35(21-91-14-28(7)70)97-62(48(83)41(56)76)103-54-33(19-89-12-26(5)68)95-60(46(81)39(54)74)101-52-31(17-87-10-24(3)66)93-58(99-50)44(79)37(52)72/h22-84H,8-21H2,1-7H3/t22?,23?,24?,25?,26?,27?,28?,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m1/s1
InChIKey
ODLHGICHYURWBS-LKONHMLTSA-N
Chemical Structure
2D Structure
2D structure of 2-Hydroxypropyl-Beta-Cyclodextrin
CAS: 107745-73-3
CID: 14049689
Formula: C63H112O42
MW: 1541.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1541.5
XLogP3-13
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count42
Rotatable Bond Count28
Exact Mass1540.6628176
Monoisotopic Mass1540.6628176
Topological Polar Surface Area619 Ų
Heavy Atom Count105
Formal Charge0
Complexity2010
Isotope Atom Count0
Defined Atom Stereocenter Count35
Undefined Atom Stereocenter Count7
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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