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α-Cyclodextrin | SBID = 189 | Compound |
Structure
Molecular Properties
Interactions: |
91
|
PubChem TPSA/Å2: |
475.0 |
Ertl TPSA/Å2: |
|
Hydrophilicity (PubChem XLogP): |
-12.9 |
Hydrophilicity (Cheng XLogP3): |
|
Charge: |
0.0 |
Number of H-Bond Donors: |
18.0 |
Number of H-Bond Acceptors: |
30.0 |
Number of Stereogenic Bonds (E/Z): |
0.0 |
Number of Stereogenic Atoms (R/S): |
30.0 |
3D Volume/Å3: |
|
Sum Formula: |
C36H60O30 |
M / g/mol: |
972.846 |
Complexity: |
1250.0 |
Number of Conformers: |
0.0 |
Identifiers
-
Tags:
typical host, carbohydrate, macrocycle
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Name:
α-Cyclodextrin
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Preferred Abbreviation:
α-CD
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IUPAC Name:
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol
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CAS:
10016-20-3
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CID:
444913
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InChiKey:
HFHDHCJBZVLPGP-RWMJIURBSA-N
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InChi:
InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,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-/m1/s1
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CanoSmiles:
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(O2)C(C7O)O)CO)CO)CO)CO)CO)O)O)O
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IsoSmiles:
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](O2)[C@@H]([C@H]7O)O)CO)CO)CO)CO)CO)O)O)O