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Cholesterol-3,4-13C2

CAT: 0572-TRC-C432517-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C432517-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
78887-48-6
Synonyms
Cholest-5-en-3-ol-3,4-13C2, (3β)- (9CI, ACI); (3β)-Cholest-5-en-3-ol-3,4-13C2 (ACI); [3,4-13C2]-Cholesterol; Cholesterol-3,4-13C2; Cholesterol-13C2
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[13CH2][13C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Molecular Formula
13C2 C25 H46 O
Molecular Weight
388.6389
InChI
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i17+1,21+1
Additionnal Information
IUPAC name: (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Shipping Conditions
Room Temperature
Storage Conditions
+20°C

Chemical Information

Cholesterol-3,4-13C2
CAS Number78887-48-6
PubChem CID12303139
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Molecular FormulaC27H46O
Molecular Weight388.6
XLogP8.7
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity591
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[13C@@H]([13CH2]4)O)C)C
InChI
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i17+1,21+1
InChIKey
HVYWMOMLDIMFJA-WKKCFSIESA-N
Chemical Structure
2D Structure
2D structure of Cholesterol-3,4-13C2
CAS: 78887-48-6
CID: 12303139
Formula: C27H46O
MW: 388.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.6
XLogP38.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Exact Mass388.361575757
Monoisotopic Mass388.361575757
Topological Polar Surface Area20.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity591
Isotope Atom Count2
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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