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Mono (6-mercapto-6-deoxy) -β-cyclodextrin

CAT: 0926-GDA64455-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-GDA64455-01Size:25 mg
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CAS Number
81644-55-5
MDL Number
MFCD30179373
Smiles
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) CS) CO) CO) O) O) O
Molecular Formula
C42H70O34S
Molecular Weight
1,151.05 g/mol
Controlled
No

Chemical Information

6-Mercapto-6-deoxy-beta-Cyclodextrin
CAS Number81644-55-5
PubChem CID10931212
IUPAC Name(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23S,25S,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,30,35-hexakis(hydroxymethyl)-25-(sulfanylmethyl)-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 FormulaC42H70O34S
Molecular Weight1151.1
XLogP-14
Topological Polar Surface Area535
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count35
Rotatable Bond Count7
Heavy Atom Count77
Formal Charge0
Complexity1840
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)CS)CO)CO)O)O)O
InChI
InChI=1S/C42H70O34S/c43-1-8-29-16(50)23(57)37(64-8)72-31-10(3-45)66-39(25(59)18(31)52)74-33-12(5-47)68-41(27(61)20(33)54)76-35-14(7-77)69-42(28(62)21(35)55)75-34-13(6-48)67-40(26(60)19(34)53)73-32-11(4-46)65-38(24(58)17(32)51)71-30-9(2-44)63-36(70-29)22(56)15(30)49/h8-62,77H,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
KBQFCFNGXZCYMC-FOUAGVGXSA-N
Chemical Structure
2D Structure
2D structure of 6-Mercapto-6-deoxy-beta-Cyclodextrin
CAS: 81644-55-5
CID: 10931212
Formula: C42H70O34S
MW: 1151.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1151.1
XLogP3-14
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count35
Rotatable Bond Count7
Exact Mass1150.3469205
Monoisotopic Mass1150.3469205
Topological Polar Surface Area535 Ų
Heavy Atom Count77
Formal Charge0
Complexity1840
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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