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Succinyl-β-cyclodextrin

CAT: 0926-OS34074-01Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0926-OS34074-01Size:500 mg
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CAS Number
957494-34-7
MDL Number
MFCD00800297
Smiles
CC (=O) CCC (=O) OC[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) COC (=O) CCC (=O) O) COC (=O) CCC (=O) O) COC (=O) CCC (=O) O) COC (=O) CCC (=O) O) COC (=O) CCC (=O) O) COC (=O) CCC (=O) O) O) O
Molecular Formula
C71H100O55
Molecular Weight
1,833.52 g/mol
Shipping Conditions
Cool Pack
Controlled
No

Chemical Information

Succinyl-beta-cyclodextrin
CAS Number957494-34-7
PubChem CID16218612
IUPAC Name4-oxo-4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-10,15,20,25,30-pentakis(3-carboxypropanoyloxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-35-(4-oxopentanoyloxymethyl)-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]nonatetracontan-5-yl]methoxy]butanoic acid
Molecular FormulaC71H100O55
Molecular Weight1833.5
XLogP-14.8
Topological Polar Surface Area837
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count55
Rotatable Bond Count42
Heavy Atom Count126
Formal Charge0
Complexity3700
SMILES
CC(=O)CCC(=O)OC[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)COC(=O)CCC(=O)O)COC(=O)CCC(=O)O)COC(=O)CCC(=O)O)COC(=O)CCC(=O)O)COC(=O)CCC(=O)O)COC(=O)CCC(=O)O)O)O
InChI
InChI=1S/C71H100O55/c1-23(72)2-9-37(85)106-16-24-58-44(92)51(99)65(113-24)121-59-25(17-107-38(86)10-3-31(73)74)115-67(53(101)46(59)94)123-61-27(19-109-40(88)12-5-33(77)78)117-69(55(103)48(61)96)125-63-29(21-111-42(90)14-7-35(81)82)119-71(57(105)50(63)98)126-64-30(22-112-43(91)15-8-36(83)84)118-70(56(104)49(64)97)124-62-28(20-110-41(89)13-6-34(79)80)116-68(54(102)47(62)95)122-60-26(18-108-39(87)11-4-32(75)76)114-66(120-58)52(100)45(60)93/h24-30,44-71,92-105H,2-22H2,1H3,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)/t24-,25-,26-,27-,28-,29-,30-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m1/s1
InChIKey
DIRLEDPEXJLCIL-JCWBWLHSSA-N
Chemical Structure
2D Structure
2D structure of Succinyl-beta-cyclodextrin
CAS: 957494-34-7
CID: 16218612
Formula: C71H100O55
MW: 1833.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1833.5
XLogP3-14.8
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count55
Rotatable Bond Count42
Exact Mass1832.5028072
Monoisotopic Mass1832.5028072
Topological Polar Surface Area837 Ų
Heavy Atom Count126
Formal Charge0
Complexity3700
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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CatalogName
297752-01Succinyl-a-cyclodextrin
297753-01Succinyl-gamma-cyclodextrin
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297755-01Succinyl- (2-hydroxypropyl) -a-cyclodextrin
297754-01Succinyl- (2-hydroxypropyl) -b-cyclodextrin
C8475-11-01β-Cyclodextrin, Hydroxypropyl (Hydroxypropyl-ß-cyclodextrin)
HY-B1513-01α-Cyclodextrin
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