CAS 74996-30-8|CHOLESTERYL ISOAMYL ETHER|2,15-dimethyl-5-(3-methylbutoxy)-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene|2,15-dimethyl-5-(3-methylbutoxy)-14-(6-methylhepta...

General Information

Structure

Molecular Formula

C₃₂H₅₆O

Molecular Mass

456.78644

Exact Mass

456.43311641

Charge

InChI

InChI=1S/C32H56O/c1-22(2)9-8-10-24(5)28-13-14-29-27-12-11-25-21-26(33-20-17-23(3)4)15-18-31(25,6)30(27)16-19-32(28,29)7/h11,22-24,26-30H,8-10,12-21H2,1-7H3

InChIKey

ANAJYEZUWQRKRT-UHFFFAOYSA-N

Canonic Smiles

CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OCCC(C)C)C)C

Isomeric Smiles

CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OCCC(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

9.366934

LogD (pH = 7.4)

9.366934

Log P

9.366934

Molar Refractivity

143.7899

Polarizability

57.285976

Polar Surface Area

9.23

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

CHOLESTERYL ISOAMYL ETHER5-Cholesten-3β-ol 3-isoamyl ether3β-Hydroxy-5-cholestene 3-isoamyl etherCholesteryl isoamyl ether

IUPAC Traditional name

2,15-dimethyl-5-(3-methylbutoxy)-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene 2,15-dimethyl-5-(3-methylbutoxy)-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene

IUPAC name

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers