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Cholesterol Hexyl Carbonate - AR, high purity , CAS No.15455-80-8
Basic Description
Synonyms | cholesterol n-hexyl carbonate | [(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] hexyl carbonate | AKOS015840203 | MFCD00059504 | (3beta)-Cholest-5-en-3-yl |
Specifications & Purity | AR |
Shipped In | Normal |
Grade | AR |
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Names and Identifiers
Pubchem Sid | 504770433 |
Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504770433 |
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] hexyl carbonate |
INCHI | InChI=1S/C34H58O3/c1-7-8-9-10-22-36-32(35)37-27-18-20-33(5)26(23-27)14-15-28-30-17-16-29(25(4)13-11-12-24(2)3)34(30,6)21-19-31(28)33/h14,24-25,27-31H,7-13,15-23H2,1-6H3/t25-,27+,28+,29-,30+,31+,33+,34-/m1/s1 |
InChi Key | FKPRFOWGXDAFNL-DYQRUOQXSA-N |
Canonical SMILES | CCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C |
Isomeric SMILES | CCCCCCOC(=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 |
PubChem CID | 44630196 |
Molecular Weight | 514.84 |
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Certificates(CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Specific Rotation[α] | [α]D -31° (C=2,CHCl3) |
Melt Point(°C) | 107 °C |
Molecular Weight | 514.799 g/mol |
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XLogP3 | 11.900 |
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Hydrogen Bond Donor Count | 0 |
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Hydrogen Bond Acceptor Count | 3 |
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Rotatable Bond Count | 13 |
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Exact Mass | 514.439 Da |
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Monoisotopic Mass | 514.439 Da |
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Topological Polar Surface Area | 35.500 Ų |
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Heavy Atom Count | 37 |
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Formal Charge | 0 |
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Complexity | 786.000 |
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Isotope Atom Count | 0 |
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Defined Atom Stereocenter Count | 8 |
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Undefined Atom Stereocenter Count | 0 |
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Defined Bond Stereocenter Count | 0 |
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Undefined Bond Stereocenter Count | 0 |
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The total count of all stereochemical bonds | 0 |
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Covalently-Bonded Unit Count | 1 |
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