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4-beta-Hydroxy Cholesterol-d7

CAT: 1596-AR-C02590-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAS Number
1246302-80-6
Synonyms
(3S,4R,8S,9S,10R,13R,14S,17R) -10,13-dimethyl-17- ((R) -6-methylheptan-2-yl) -2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol-D7; (3?,4?) -Cholest-5-ene-3,4-diol-d7; Cholest-5-ene-3?,4?-diol-d7; 3?,4?-Dihydroxycholest-5-ene-d7; cis-3,4-Dihydroxy-5-cholestene-d7; cis-5-Cholestene-3,4-diol-d7
Molecular Formula
C27H39O2D7
Molecular Weight
409.71
API Name
Cholesterol

Chemical Information

(3S,4R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CAS Number1246302-80-6
PubChem CID3247052
IUPAC Name(3S,4R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
Molecular FormulaC27H46O2
Molecular Weight409.7
XLogP7.4
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity624
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]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C)C([2H])([2H])[2H]
InChI
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1/i1D3,2D3,17D
InChIKey
CZDKQKOAHAICSF-BZNWTYAPSA-N
Chemical Structure
2D Structure
2D structure of (3S,4R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CAS: 1246302-80-6
CID: 3247052
Formula: C27H46O2
MW: 409.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.7
XLogP37.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass409.393717927
Monoisotopic Mass409.393717927
Topological Polar Surface Area40.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity624
Isotope Atom Count7
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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