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Androstane-3alpha,17beta-diol 3-Glucuronide

CAT: 0572-TRC-A637900-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A637900-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
65535-18-4
Hazard Statement
No Data Available
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C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](CC[C@]34C)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)[C@@H]1CC[C@@H]2O
Molecular Formula
C25 H40 O8
Molecular Weight
468.58
InChI
InChI=1S/C25H40O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1

Chemical Information

Androstane-3,17-Diol Glucuronide

Androstane-3,17-Diol Glucuronide is a glucuronosyltransferase-modified, alcohol-conjugated metabolite of the steroid androsterone and metabolite of the steroid dihydrotestosterone produced in visceral adipose tissue, with weak androgenic activity. Androstane-3,17-diol glucuronide may be used as a marker for peripheral androgen activity.

CAS Number65535-18-4
PubChem CID16727166
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
Molecular FormulaC25H40O8
Molecular Weight468.6
XLogP2.8
Topological Polar Surface Area137
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity761
SMILES
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C25H40O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
InChIKey
GYNWSIBKBBWJJW-WWLGJQRMSA-N
Chemical Structure
2D Structure
2D structure of Androstane-3,17-Diol Glucuronide
CAS: 65535-18-4
CID: 16727166
Formula: C25H40O8
MW: 468.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight468.6
XLogP32.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass468.27231823
Monoisotopic Mass468.27231823
Topological Polar Surface Area137 Ų
Heavy Atom Count33
Formal Charge0
Complexity761
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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