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27-Hydroxy-7-keto Cholesterol

CAT: 0572-TRC-H943625-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H943625-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
148988-28-7
Synonyms
27-Hydroxy-7-keto Cholesterol; Cholest-5-en-7-one, 3,26-dihydroxy-, (3β)-; (3β)-3,26-Dihydroxycholest-5-en-7-one; 27-Hydroxy-7-keto Cholesterol; 26-Hydroxy-7-ketocholesterol
Hazard Statement
No Data Available
Smiles
CC(CO)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
Molecular Formula
C27 H44 O3
Molecular Weight
416.637
InChI
InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-23,25,28-29H,5-14,16H2,1-4H3/t17?,18-,20+,21-,22+,23+,25+,26+,27-/m1/s1
Additionnal Information
IUPAC name: (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
Shipping Conditions
Room Temperature

Chemical Information

(3beta)-3,26-Dihydroxycholest-5-en-7-one
CAS Number148988-28-7
PubChem CID57307033
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
Molecular FormulaC27H44O3
Molecular Weight416.6
XLogP6.1
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity684
SMILES
C[C@H](CCCC(C)CO)[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
InChI
InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-23,25,28-29H,5-14,16H2,1-4H3/t17?,18-,20+,21-,22+,23+,25+,26+,27-/m1/s1
InChIKey
LFNAJBFFWWMSEW-ANDJGGKNSA-N
Chemical Structure
2D Structure
2D structure of (3beta)-3,26-Dihydroxycholest-5-en-7-one
CAS: 148988-28-7
CID: 57307033
Formula: C27H44O3
MW: 416.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.6
XLogP36.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass416.32904526
Monoisotopic Mass416.32904526
Topological Polar Surface Area57.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity684
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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