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25-Hydroxycholest-4-en-3-one

CAT: 0572-TRC-H951030-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H951030-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
19897-08-6
Hazard Statement
No Data Available
Smiles
OC(C)(C)CCC[C@@H](C)[C@]1([H])[C@@]2([C@](CC1)([H])[C@@](CCC3=CC4=O)([H])[C@]([C@]3(CC4)C)([H])CC2)C
Molecular Formula
C27H44O2
Molecular Weight
400.64
InChI
InChI=1S/C27H44O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h17-18,21-24,29H,6-16H2,1-5H3/t18?,21-,22+,23-,24-,26?,27?/m0/s1
Additionnal Information
IUPAC name: (8S,9S,10R,13R,14S,17R)-17-((R)-6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one
Shipping Conditions
Room Temperature

Chemical Information

25-Hydroxycholest-4-en-3-one

25-hydroxycholest-4-en-3-one is a cholestanoid that is cholest-4-en-3-one which carries a hydroxy group at position 25. It has a role as a bacterial metabolite. It is a 25-hydroxy steroid, a 3-oxo-Delta(4) steroid and a cholestanoid. It is functionally related to a cholest-4-en-3-one.

CAS Number19897-08-6
PubChem CID11101442
IUPAC Name(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC27H44O2
Molecular Weight400.6
XLogP6.7
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity676
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI
InChI=1S/C27H44O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h17-18,21-24,29H,6-16H2,1-5H3/t18-,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey
APRTUYUNMHTWBF-REEZCCHISA-N
Chemical Structure
2D Structure
2D structure of 25-Hydroxycholest-4-en-3-one
CAS: 19897-08-6
CID: 11101442
Formula: C27H44O2
MW: 400.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.6
XLogP36.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass400.334130642
Monoisotopic Mass400.334130642
Topological Polar Surface Area37.3 Ų
Heavy Atom Count29
Formal Charge0
Complexity676
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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