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Cholesterol hexanoate

CAT: 0926-FC61970-01Size: 25 gDry Ice: NoHazardous: No
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CAT#:0926-FC61970-01Size:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1062-96-0
Synonyms
Hexanoic acid cholesterol ester
MDL Number
MFCD00037707
Smiles
CCCCCC (=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
Molecular Formula
C33H56O2
Molecular Weight
484.8 g/mol
Controlled
No

Chemical Information

Cholest-5-en-3-ol (3beta)-, hexanoate
CAS Number1062-96-0
PubChem CID101953
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] hexanoate
Molecular FormulaC33H56O2
Molecular Weight484.8
XLogP11
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count11
Heavy Atom Count35
Formal Charge0
Complexity752
SMILES
CCCCCC(=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/C33H56O2/c1-7-8-9-13-31(34)35-26-18-20-32(5)25(22-26)14-15-27-29-17-16-28(24(4)12-10-11-23(2)3)33(29,6)21-19-30(27)32/h14,23-24,26-30H,7-13,15-22H2,1-6H3/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1
InChIKey
FPBODWXATDKICU-FLFWOSPYSA-N
Chemical Structure
2D Structure
2D structure of Cholest-5-en-3-ol (3beta)-, hexanoate
CAS: 1062-96-0
CID: 101953
Formula: C33H56O2
MW: 484.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.8
XLogP311
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count11
Exact Mass484.42803102
Monoisotopic Mass484.42803102
Topological Polar Surface Area26.3 Ų
Heavy Atom Count35
Formal Charge0
Complexity752
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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TYD-00996-01Cholesterol hexanoate
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