4-{[(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)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(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]dotetracontan-5-yl]methoxy}-4-oxobutanoic acid

• ChemBase ID: 155753
• Molecular Formular: C40H64O33
• Molecular Mass: 1072.91636
• Monoisotopic Mass: 1072.33298451
• SMILES: C(CC(=O)OC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H](O2)[C@@H]([C@H]1O)O)CO)CO)CO)CO)CO)O)O)C(=O)O
• 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)COC(=O)CCC(=O)O)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO
• InChI: InChI=1S/C40H64O33/c41-3-9-29-17(49)23(55)35(62-9)69-30-10(4-42)64-37(25(57)19(30)51)71-32-12(6-44)66-39(27(59)21(32)53)73-34-14(8-61-16(48)2-1-15(46)47)67-40(28(60)22(34)54)72-33-13(7-45)65-38(26(58)20(33)52)70-31-11(5-43)63-36(68-29)24(56)18(31)50/h9-14,17-45,49-60H,1-8H2,(H,46,47)/t9-,10-,11-,12-,13-,14-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-/m1/s1
• InChIKey: MQYVFTUFHBQDRU-QHEXKRCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(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)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6]dotetracontan-5-yl]methoxy}-4-oxobutanoic acid
• IUPAC Traditional name: 4-{[(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)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6]dotetracontan-5-yl]methoxy}-4-oxobutanoic acid
• Synonyms: Succinyl-α-cyclodextrin

Database IDs

• MDL Number: MFCD03453011
• PubChem SID: 162249891
• PubChem CID: 10328830

CALCULATED PROPERTIES

• Acid pKa: 3.5840254
• H Acceptors: 32
• H Donor: 18
• LogD (pH = 5.5): -12.269791
• LogD (pH = 7.4): -13.7076025
• Log P: -10.359026
• Molar Refractivity: 214.5246 cm^3
• Polarizability: 91.08171 Å^3
• Polar Surface Area: 518.27 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Mol. Weight: mol wt ~1300