2,8,14,20-tetraundecylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaen-4,6,10,12,16,18,22,24-octol hydrate

• ChemBase ID: 145386
• Molecular Formular: C72H114O9
• Molecular Mass: 1123.67016
• Monoisotopic Mass: 1122.84628523
• SMILES: CCCCCCCCCCCC1c2cc(c(cc2O)O)C(c2cc(c(cc2O)O)C(c2cc(c(cc2O)O)C(c2cc1c(cc2O)O)CCCCCCCCCCC)CCCCCCCCCCC)CCCCCCCCCCC.O
• Canonical SMILES: CCCCCCCCCCCC1c2cc(c(cc2O)O)C(CCCCCCCCCCC)c2cc(c(cc2O)O)C(c2cc(C(c3cc1c(O)cc3O)CCCCCCCCCCC)c(O)cc2O)CCCCCCCCCCC.O
• InChI: InChI=1S/C72H112O8.H2O/c1-5-9-13-17-21-25-29-33-37-41-53-57-45-59(67(75)49-65(57)73)54(42-38-34-30-26-22-18-14-10-6-2)61-47-63(71(79)51-69(61)77)56(44-40-36-32-28-24-20-16-12-8-4)64-48-62(70(78)52-72(64)80)55(60-46-58(53)66(74)50-68(60)76)43-39-35-31-27-23-19-15-11-7-3;/h45-56,73-80H,5-44H2,1-4H3;1H2
• InChIKey: JKLZYDGPENNXSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8,14,20-tetraundecylpentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaen-4,6,10,12,16,18,22,24-octol hydrate
• IUPAC Traditional name: 2,8,14,20-tetraundecylpentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaen-4,6,10,12,16,18,22,24-octol hydrate
• Synonyms: C-Undecylcalix[4]resorcinarene monohydrate; C-十一烷基杯[4]烃间苯二酚 一水合物

Database IDs

• CAS Number: 112247-07-1
• MDL Number: MFCD00192571
• Beilstein Number: 4290394
• PubChem SID: 162239592
• PubChem CID: 71311155

CALCULATED PROPERTIES

• Acid pKa: 8.980283
• H Acceptors: 8
• H Donor: 8
• LogD (pH = 5.5): 24.869333
• LogD (pH = 7.4): 24.858166
• Log P: 24.869476
• Molar Refractivity: 337.0304 cm^3
• Polarizability: 131.35358 Å^3
• Polar Surface Area: 161.84 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 293-295 °C; 293-295 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-28-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (HPLC); 99%
• Grade: puriss.
• Empirical Formula (Hill Notation): C72H112O8 · H2O

DETAILS

Sigma Aldrich - 414824

Packaging
1 g in glass bottle

Sigma Aldrich - 94205

Other Notes
Lipophilic polar host with four independent binding sites. Carboxylic acids, sugars and other polyhydroxy compounds are complexed very selectively1,2; Stereochemical assignment of chiral guests3