CAS 604-33-1|@cholesteryl linoleate|Cholesteryl Linoleate|(1R,2S,5R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9E,12E)-octadec...

General Information

Structure

Molecular Formula

C₄₅H₇₆O₂

Molecular Mass

649.08374

Exact Mass

648.58453167

Charge

InChI

InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11+,15-14+/t36-,38-,39+,40-,41+,42-,44-,45-/m1/s1

InChIKey

NAACPBBQTFFYQB-UUIYXWHBSA-N

Canonic Smiles

CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H]1CC[C@@]2(C(=CC[C@@H]3[C@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C

Isomeric Smiles

CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

14.199237

LogD (pH = 7.4)

14.199237

Log P

14.199237

Molar Refractivity

205.6431

Polarizability

80.84806

Polar Surface Area

26.3

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

10.5

LOG S

-8.05

Solubility (Water)

5.79e-06 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

@cholesteryl linoleate

Synonyms

Cholesteryl Linoleate

IUPAC name

(1R,2S,5R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9E,12E)-octadeca-9,12-dienoate

Names and Identifiers

Registration numbers

PubChem SID

46505702160965310

CAS Number

604-33-1

PubChem CID

46936301

Registration numbers

Properties

No Data Available

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