CAS 303-43-5|Cholest-5-en-3-yl 9-octadecenoate|(2R,5S,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 (9Z)-octadec-9-enoate|(2R,5S,15R)-2,15-dim...

General Information

Structure

Molecular Formula

C₄₅H₇₈O₂

Molecular Mass

651.09962

Exact Mass

650.60018174

Charge

InChI

InChI=1S/C45H78O2/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/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39?,40?,41?,42?,44+,45-/m1/s1

InChIKey

RJECHNNFRHZQKU-DVPYOPPASA-N

Canonic Smiles

CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2[C@@H](CCCC(C)C)C)C)C1)C

Isomeric Smiles

[C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)CC4)C)CC2)CCC1[C@@H](CCCC(C)C)C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

14.561158