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Cholesterol 2,4-Dichlorobenzoate

CAT: 0926-FC61978-01Size: 25 gDry Ice: NoHazardous: No
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CAT#:0926-FC61978-01Size:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
32832-01-2
Synonyms
Cholesteryl 2,4-Dichlorobenzoate
MDL Number
MFCD07776849
Smiles
C[C@H] (CCCC (C) C) [C@H]1CC[C@@H]2[C@@]1 (CC[C@H]3[C@H]2CC=C4[C@@]3 (CC[C@@H] (C4) OC (=O) C5=C (C=C (C=C5) Cl) Cl) C) C
Molecular Weight
559.65 g/mol
Controlled
No

Chemical Information

Cholesteryl dichlorobenzoate
CAS Number32832-01-2
PubChem CID7566714
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] 2,4-dichlorobenzoate
Molecular FormulaC34H48Cl2O2
Molecular Weight559.6
XLogP12
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity884
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=C(C=C(C=C5)Cl)Cl)C)C
InChI
InChI=1S/C34H48Cl2O2/c1-21(2)7-6-8-22(3)28-13-14-29-26-11-9-23-19-25(38-32(37)27-12-10-24(35)20-31(27)36)15-17-33(23,4)30(26)16-18-34(28,29)5/h9-10,12,20-22,25-26,28-30H,6-8,11,13-19H2,1-5H3/t22-,25+,26+,28-,29+,30+,33+,34-/m1/s1
InChIKey
NZZFKZMKJPWVDL-XBGNAKIGSA-N
Chemical Structure
2D Structure
2D structure of Cholesteryl dichlorobenzoate
CAS: 32832-01-2
CID: 7566714
Formula: C34H48Cl2O2
MW: 559.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight559.6
XLogP312
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Exact Mass558.3031362
Monoisotopic Mass558.3031362
Topological Polar Surface Area26.3 Ų
Heavy Atom Count38
Formal Charge0
Complexity884
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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Alternative Products

CatalogName
CS-I-00455Cholesterol-[2,3,4-13C3]
268935-01Cholesterol-2,2,3,4,4,6-d6
GTR19224570-014β-hydroxy Cholesterol
0135594α-Hydroxy Cholesterol
AR-C02617-01Cholesterol Impurity 4
CS-I-00568Cholesterol-[2,3,4-13C3] (Solution)
0135634β-Hydroxy Cholesterol 4-Acetate
AR-C02614-01Cholesterol Impurity 2
0099474α,25-Dihydroxy Cholesterol
TRC-C432517-1MGCholesterol-3,4-13C2

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