5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol; tetrakis(propan-1-ol)

• ChemBase ID: 103906
• Molecular Formular: C54H102O39
• Molecular Mass: 1375.36428
• Monoisotopic Mass: 1374.59982344
• SMILES: CCCO.CCCO.CCCO.CCCO.OCC1OC2OC3C(O)C(O)C(OC3CO)OC3C(O)C(O)C(OC3CO)OC3C(O)C(O)C(OC3CO)OC3C(O)C(O)C(OC3CO)OC3C(O)C(O)C(OC3CO)OC3C(O)C(O)C(OC3CO)OC1C(O)C2O
• Canonical SMILES: OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC1C(C2O)O)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO.CCCO.CCCO.CCCO.CCCO
• InChI: InChI=1S/C42H70O35.4C3H8O/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51;4*1-2-3-4/h8-63H,1-7H2;4*4H,2-3H2,1H3
• InChIKey: BZRWCHBEBFPRGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol; tetrakis(propan-1-ol)
• IUPAC Traditional name: tetrakis(1 propanol); @cyclo-hepta-amylose
• Synonyms: HBC; 2-Hydroxypropylether-b-cyclodextrin; HYDROXYPROPYL β-CYCLODEXTRIN

Database IDs

• CAS Number: 94035-02-6
• PubChem SID: 162090731
• PubChem CID: 44134771

CALCULATED PROPERTIES

• Acid pKa: 11.5122795
• H Acceptors: 35
• H Donor: 21
• LogD (pH = 5.5): -12.39585
• LogD (pH = 7.4): -12.395883
• Log P: -12.395849
• Molar Refractivity: 226.8931 cm^3
• Polarizability: 96.70118 Å^3
• Polar Surface Area: 554.05 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: > 200°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)