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7-Keto Cholesterol-d7

CAT: 0572-TRC-K185052-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-K185052-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
127684-08-6
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](O)CC4=CC3=O)C([2H])([2H])[2H]
Molecular Formula
C27 2H7 H37 O2
Molecular Weight
407.68
InChI
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1/i1D3,2D3,17D
Additionnal Information
IUPAC name: (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

7-Keto Cholesterol-d7
CAS Number127684-08-6
PubChem CID3247054
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
Molecular FormulaC27H44O2
Molecular Weight407.7
XLogP7.5
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity663
SMILES
[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)C([2H])([2H])[2H]
InChI
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1/i1D3,2D3,17D
InChIKey
YIKKMWSQVKJCOP-KVZGVLACSA-N
Chemical Structure
2D Structure
2D structure of 7-Keto Cholesterol-d7
CAS: 127684-08-6
CID: 3247054
Formula: C27H44O2
MW: 407.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight407.7
XLogP37.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass407.378067864
Monoisotopic Mass407.378067864
Topological Polar Surface Area37.3 Ų
Heavy Atom Count29
Formal Charge0
Complexity663
Isotope Atom Count7
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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