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Cholesteryl 11,14-eicosadienoate

CAT: 0926-VCA11048Size: 5000 mgDry Ice: NoHazardous: No
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CAT#:0926-VCA11048Size:5000 mg
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CAS Number
70110-48-4
Smiles
CCCCCC=CCC=CCCCCCCCCCC (=O) OC1CCC2 (C3CCC4 (C (C3CC=C2C1) CCC4C (C) CCCC (C) C) C) C
Molecular Formula
C47H80O2
Molecular Weight
677.1 g/mol
Controlled
No

Chemical Information

Cholesteryl 11,14-eicosadienoate
CAS Number70110-48-4
PubChem CID101259409
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] (11E,14E)-icosa-11,14-dienoate
Molecular FormulaC47H80O2
Molecular Weight677.1
XLogP17
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count23
Heavy Atom Count49
Formal Charge0
Complexity1050
SMILES
CCCCC/C=C/C/C=C/CCCCCCCCCC(=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
InChI
InChI=1S/C47H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,28,37-38,40-44H,7-10,13,16-27,29-36H2,1-6H3/b12-11+,15-14+/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
InChIKey
REFJKOQDWJELKE-XKFOCWSQSA-N
Chemical Structure
2D Structure
2D structure of Cholesteryl 11,14-eicosadienoate
CAS: 70110-48-4
CID: 101259409
Formula: C47H80O2
MW: 677.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight677.1
XLogP317
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count23
Exact Mass676.61583179
Monoisotopic Mass676.61583179
Topological Polar Surface Area26.3 Ų
Heavy Atom Count49
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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