Catalog Number
ACM24516390
Product Name
Cholesteryl erucate
Category
Heterocyclic Organic Compound
Synonyms
5-Cholesten-3beta-ol 3-erucate
IUPAC Name
[(3S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-docos-13-enoate
Molecular Formula
C49H86O2
Canonical SMILES
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
InChI
InChI=1S/C49H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h14-15,30,39-40,42-46H,7-13,16-29,31-38H2,1-6H3/b15-14-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
InChI Key
SQHUGNAFKZZXOT-QXAJUEOOSA-N
Boiling Point
710.2ºC at 760mmHg
Appearance
White to off-white solid
Compound Derivative
Erucate
Isomeric SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
Monoisotopic Mass
706.66278198
Topological Polar Surface Area
26.3 Ų
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![1-Acetyl-1,2-dihydro-5,10-dihydroxy-2-(1-hydroxyethyl)-3,7,8,12-tetramethoxybenzo[ghi]perylene-4,11-dione](https://resource.alfa-chemistry.com/structure/24512-58-1.gif)
