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Cholesterol-5a,6a-epoxide

CAT: 0127-BUP13885-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP13885-01Size:25 mg
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CAS Number
1250-95-9
Synonyms
Epoxycholesterol, 5a,6a-epoxy Cholestanol, NSC 18176
Purity
=98%
Smiles
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Chemical Information

5alpha,6alpha-Epoxycholesterol

5,6alpha-epoxy-5alpha-cholestan-3beta-ol is a 5,6-epoxycholesterol. It derives from a hydride of a 5alpha-cholestane.

CAS Number1250-95-9
PubChem CID227037
IUPAC Name(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
Molecular FormulaC27H46O2
Molecular Weight402.7
XLogP8
Topological Polar Surface Area32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity630
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)C
InChI
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1
InChIKey
PRYIJAGAEJZDBO-ZEQHCUNVSA-N
Chemical Structure
2D Structure
2D structure of 5alpha,6alpha-Epoxycholesterol
CAS: 1250-95-9
CID: 227037
Formula: C27H46O2
MW: 402.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight402.7
XLogP38
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass402.349780706
Monoisotopic Mass402.349780706
Topological Polar Surface Area32.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity630
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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