(1S,3S,5R,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,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[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol

• ChemBase ID: 1677
• Molecular Formular: C36H60O30
• Molecular Mass: 972.8436
• Monoisotopic Mass: 972.31694052
• SMILES: OC[C@H]1O[C@H]2O[C@@H]3[C@H](CO)O[C@@H](O[C@@H]4[C@H](CO)O[C@@H](O[C@@H]5[C@H](CO)O[C@@H](O[C@@H]6[C@H](CO)O[C@@H](O[C@@H]7[C@H](CO)O[C@@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
• Canonical SMILES: OC[C@@H]1O[C@H]2O[C@@H]3[C@H](CO)O[C@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](CO)O[C@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](O[C@@H](O[C@@H]4[C@@H](O[C@@H](O[C@@H]5[C@H](O[C@@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO
• 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-/m0/s1
• InChIKey: HFHDHCJBZVLPGP-KREQUGERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S,5R,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,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[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol
• IUPAC Traditional name: (1S,3S,5R,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,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[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol
• Synonyms: Alpha-Cyclodextrin (Cyclohexa-Amylose)

Database IDs

• CAS Number: 10016-20-3
• PubChem SID: 160965134; 46507190
• PubChem CID: 46936256

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.559623
• H Acceptors: 30
• H Donor: 18
• LogD (pH = 5.5): -10.625014
• LogD (pH = 7.4): -10.625044
• Log P: -10.625014
• Molar Refractivity: 194.4798 cm^3
• Polarizability: 82.88673 Å^3
• Polar Surface Area: 474.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -2.37
• LOG S: -0.09
• Solubility (Water): 7.92e+02 g/l

DETAILS

DrugBank - DB01909

Drug information: experimental