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Hydroxypropyl-beta-cyclodextrin

CAT: 0063-51779232Size: 5 gDry Ice: NoHazardous: No
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CAT#:0063-51779232Size:5 g
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CAS Number
94035-02-6

Chemical Information

5,10,15,20,25,30,35-Heptakis(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;tetrakis(propan-1-ol)
CAS Number94035-02-6
PubChem CID44134771
IUPAC Name5,10,15,20,25,30,35-heptakis(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;tetrakis(propan-1-ol)
Molecular FormulaC54H102O39
Molecular Weight1375.4
Topological Polar Surface Area635
Hydrogen Bond Donor Count25
Hydrogen Bond Acceptor Count39
Rotatable Bond Count11
Heavy Atom Count93
Formal Charge0
Complexity1490
SMILES
CCCO.CCCO.CCCO.CCCO.C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O
InChI
InChI=1S/C42H70O35.4C3H8O/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;4*1-2-3-4/h8-63H,1-7H2;4*4H,2-3H2,1H3
InChIKey
BZRWCHBEBFPRGF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5,10,15,20,25,30,35-Heptakis(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;tetrakis(propan-1-ol)
CAS: 94035-02-6
CID: 44134771
Formula: C54H102O39
MW: 1375.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1375.4
Hydrogen Bond Donor Count25
Hydrogen Bond Acceptor Count39
Rotatable Bond Count11
Exact Mass1374.5998234
Monoisotopic Mass1374.5998234
Topological Polar Surface Area635 Ų
Heavy Atom Count93
Formal Charge0
Complexity1490
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count35
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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