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(2-Hydroxypropyl) -gamma-cyclodextrin

CAT: 0926-OH11987-05Size: 250 gDry Ice: NoHazardous: No
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CAT#:0926-OH11987-05Size:250 g
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CAS Number
128446-34-4
Synonyms
HGC
MDL Number
MFCD00148890
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] ([C@@H] ([C@H]8O) O) O[C@@H]9[C@H] (O[C@H] (O2) [C@@H] ([C@H]9O) O) CO) COCC (C) O) COCC (C) O) COCC (C) O) COCC (C) O) CO) CO) O) O) O
Controlled
No

Chemical Information

(2-Hydroxypropyl)-gamma-cyclodextrin
CAS Number128446-34-4
PubChem CID131635392
IUPAC Name(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,15,40-tris(hydroxymethyl)-10,20,25,30,35-pentakis(2-hydroxypropoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
Molecular FormulaC63H110O45
Molecular Weight1587.5
XLogP-15.7
Topological Polar Surface Area679
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count45
Rotatable Bond Count23
Heavy Atom Count108
Formal Charge0
Complexity2610
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]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CO)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)CO)CO)O)O)O
InChI
InChI=1S/C63H110O45/c1-19(67)9-88-14-27-51-35(75)43(83)59(96-27)102-49-25(7-65)93-56(40(80)32(49)72)101-48-24(6-64)94-57(41(81)33(48)73)105-52-28(15-89-10-20(2)68)98-61(45(85)37(52)77)107-54-30(17-91-12-22(4)70)100-63(47(87)39(54)79)108-55-31(18-92-13-23(5)71)99-62(46(86)38(55)78)106-53-29(16-90-11-21(3)69)97-60(44(84)36(53)76)103-50-26(8-66)95-58(104-51)42(82)34(50)74/h19-87H,6-18H2,1-5H3/t19?,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-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m1/s1
InChIKey
YPWZFSMZSNIVAQ-UHWSPLBMSA-N
Chemical Structure
2D Structure
2D structure of (2-Hydroxypropyl)-gamma-cyclodextrin
CAS: 128446-34-4
CID: 131635392
Formula: C63H110O45
MW: 1587.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1587.5
XLogP3-15.7
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count45
Rotatable Bond Count23
Exact Mass1586.6319114
Monoisotopic Mass1586.6319114
Topological Polar Surface Area679 Ų
Heavy Atom Count108
Formal Charge0
Complexity2610
Isotope Atom Count0
Defined Atom Stereocenter Count40
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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