CAS 94035-02-6|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}]nonatetracontan...

General Information

Structure

Molecular Formula

C₅₄H₁₀₂O₃₉

Molecular Mass

1375.36428

Exact Mass

1374.59982344

Charge

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

Canonic 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

Isomeric 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

Calculated Properties

JChem

Acid pKa

11.5122795

H Acceptors

H Donor

LogD (pH = 5.5)

-12.39585

LogD (pH = 7.4)

-12.395883

Log P

-12.395849

Molar Refractivity

226.8931

Polarizability

96.70118

Polar Surface Area

554.05

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

HYDROXYPROPYL β-CYCLODEXTRIN2-Hydroxypropylether-b-cyclodextrinHBC

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

Names and Identifiers

Registration numbers

CAS Number

94035-02-6

PubChem SID

162090731

PubChem CID

44134771

Registration numbers

Properties