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5beta-Cholestane-3beta,5,6beta-triol

CAT: 0572-TRC-C431740-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C431740-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
79254-30-1
Synonyms
5β,6β-Dihydroxycholesterol; Cholestane-3β,5β,6β-triol; (3β,5β,6β)-Cholestane-3,5,6-triol
Hazard Statement
No Data Available
Smiles
C[C@@]12[C@]3([H])[C@](C[C@H]([C@@]1(C[C@H](CC2)O)O)O)([H])[C@@]4([H])[C@](CC3)([C@@](CC4)([H])[C@H](C)CCCC(C)C)C
Molecular Formula
C27H48O3
Molecular Weight
420.68
InChI
InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1
Additionnal Information
IUPAC name: (3S,5S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)hexadecahydro-5H-cyclopenta[a]phenanthrene-3,5,6-triol
Shipping Conditions
Room Temperature

Chemical Information

5beta-Cholestane-3beta,5,6beta-triol
CAS Number79254-30-1
PubChem CID16043508
IUPAC Name(3S,5S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
Molecular FormulaC27H48O3
Molecular Weight420.7
XLogP7
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity619
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
InChI
InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKey
YMMFNKXZULYSOQ-DTLXENBRSA-N
Chemical Structure
2D Structure
2D structure of 5beta-Cholestane-3beta,5,6beta-triol
CAS: 79254-30-1
CID: 16043508
Formula: C27H48O3
MW: 420.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.7
XLogP37
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass420.36034539
Monoisotopic Mass420.36034539
Topological Polar Surface Area60.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity619
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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Alternative Products

CatalogName
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444466-01Cholestane-3β,5α,6α-triol
MBS6017823-0117-(3-Hydroxy-1-propynyl)-6beta,7beta:15beta,16beta-dimethyleneandrostane-3beta,5beta,17beta-triol
GTR19227047-01Cholestane-3,5,6-triol
437566-015β-Cholestane-3β,5,6β-triol
MBS6083806-0117-(3-Hydroxy-1-propynyl-13C3)-6beta,7beta:15beta,16beta-dimethyleneandrostane-3beta,5beta,17beta-triol
4375675β-Cholestane-3β,5,6β-triol-d7
444467Cholestane-3β,5α,6α-triol-d7
MBS6090751-016beta,7beta,15beta,16beta-Dimethylene-3beta,5beta-dihydroxyandrostan-17-one
444469-01Cholesterol 5beta,6beta-Epoxide

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