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5-alpha-Cholestane-2,2,4,4-d4

CAT: 0931-TMID-0161-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TMID-0161-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
205529-74-4
Bioactivity
5-alpha-Cholestane-2,2,4,4-d4 is a deuterated compound of 5-alpha-Cholestane. 5-alpha-Cholestane has a CAS number of 481-21-0. 5α-Cholestane belongs to the class of organic compounds known as cholestane steroids.
Smiles
C[C@@]12[C@]([C@]3([C@@]([C@]4(C)[C@@](CC3)(C(CC(C4)([2H])[2H])([2H])[2H])[H])(CC1)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C)C)[H])[H]
Molecular Formula
C27H44D4
Molecular Weight
376.69
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

alpha-Cholestane-d4
CAS Number205529-74-4
PubChem CID71314851
IUPAC Name(5R,8R,9S,10S,13R,14S,17R)-2,2,4,4-tetradeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
Molecular FormulaC27H48
Molecular Weight376.7
XLogP11.1
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity506
SMILES
[2H]C1(C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC[C@H]2C(C1)([2H])[2H])CC[C@@H]4[C@H](C)CCCC(C)C)C)C)[2H]
InChI
InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21-,22+,23-,24+,25+,26+,27-/m1/s1/i7D2,11D2
InChIKey
XIIAYQZJNBULGD-ZMFVDLGJSA-N
Chemical Structure
2D Structure
2D structure of alpha-Cholestane-d4
CAS: 205529-74-4
CID: 71314851
Formula: C27H48
MW: 376.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight376.7
XLogP311.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count5
Exact Mass376.400708515
Monoisotopic Mass376.400708515
Topological Polar Surface Area0 Ų
Heavy Atom Count27
Formal Charge0
Complexity506
Isotope Atom Count4
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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