CAS 17110-51-9|5-Cholesten-3β-ol 3-oleyl carbonate|2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl octadec-9-en-1-yl carbonate|3β-Hydroxy-5-chol...

General Information

Structure

Molecular Formula

C₄₆H₈₀O₃

Molecular Mass

681.1256

Exact Mass

680.61074642

Charge

InChI

InChI=1S/C46H80O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-48-44(47)49-39-30-32-45(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)46(42,6)33-31-43(40)45/h14-15,26,36-37,39-43H,7-13,16-25,27-35H2,1-6H3

InChIKey

XMPIMLRYNVGZIA-UHFFFAOYSA-N

Canonic Smiles

CCCCCCCC/C=C/CCCCCCCCOC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C

Isomeric Smiles

CCCCCCCC/C=C/CCCCCCCCOC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

15.359244

LogD (pH = 7.4)

15.359244

Log P

15.359244

Molar Refractivity

210.7958

Polarizability

83.58518

Polar Surface Area

35.53

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

5-Cholesten-3β-ol 3-oleyl carbonate5-Cholesten-3-yl 9-octadecenyl carbonateCholesterol 9-octadecenyl carbonateCHOLESTERYL OLEYL CARBONATE3β-Hydroxy-5-cholestene 3-oleyl carbonate

IUPAC Traditional name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl octadec-9-en-1-yl carbonate

IUPAC name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl octadec-9-en-1-yl carbonate

Names and Identifiers

Registration numbers

EC Number

241-179-7

CAS Number

17110-51-9

PubChem CID

6175584