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Cholesteryl 9-anthracenecarboxylate

CAT: 0127-OR1043775-01Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1043775-01Size:500 mg
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CAS Number
2641-40-9
Synonyms
9-Anthracenecarboxylic acid cholesteryl ester
Purity
98%

Chemical Information

Cholesteryl 9-anthracenecarboxylate
CAS Number2641-40-9
PubChem CID10289946
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] anthracene-9-carboxylate
Molecular FormulaC42H54O2
Molecular Weight590.9
XLogP13.3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Heavy Atom Count44
Formal Charge0
Complexity1040
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=C6C=CC=CC6=CC7=CC=CC=C75)C)C
InChI
InChI=1S/C42H54O2/c1-27(2)11-10-12-28(3)36-19-20-37-35-18-17-31-26-32(21-23-41(31,4)38(35)22-24-42(36,37)5)44-40(43)39-33-15-8-6-13-29(33)25-30-14-7-9-16-34(30)39/h6-9,13-17,25,27-28,32,35-38H,10-12,18-24,26H2,1-5H3/t28-,32+,35+,36-,37+,38+,41+,42-/m1/s1
InChIKey
FMGWOPYZVAWWNP-SKWQCYOWSA-N
Chemical Structure
2D Structure
2D structure of Cholesteryl 9-anthracenecarboxylate
CAS: 2641-40-9
CID: 10289946
Formula: C42H54O2
MW: 590.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight590.9
XLogP313.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Exact Mass590.412380961
Monoisotopic Mass590.412380961
Topological Polar Surface Area26.3 Ų
Heavy Atom Count44
Formal Charge0
Complexity1040
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
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HY-123016A-01(±) 9-HODE cholesteryl ester
440428-01(+/-) 9-HODE cholesteryl ester
MBS3920024-019-HODE cholesteryl ester
MBS5796760(+/-)9-HODE cholesteryl ester
sc-221173A9 (S) -HODE cholesteryl ester
MBS3920023-019(S)-HODE cholesteryl ester
MBS3920022-019(R)-HODE cholesteryl ester
sc-221171A9 (R) -HODE cholesteryl ester

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