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19-Norandrosterone 3-Glucuronide

CAT: 0572-TRC-N661040-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N661040-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
294213-86-8
Hazard Statement
No Data Available
Smiles
C[C@]12CC[C@@H]3[C@H]4CC[C@H](C[C@@H]4CC[C@H]3[C@@H]1CCC2=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O
Molecular Formula
C24 H36 O8
Molecular Weight
452.538
InChI
InChI=1S/C24H36O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h11-16,18-21,23,26-28H,2-10H2,1H3,(H,29,30)/t11-,12+,13-,14+,15+,16-,18-,19-,20+,21-,23+,24-/m0/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R,5S,8R,9R,10S,13S,14S)-13-methyl-17-oxo-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
Shipping Conditions
Room Temperature

Chemical Information

19-Norandrosterone 3-Glucuronide
CAS Number294213-86-8
PubChem CID101046708
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R,5S,8R,9R,10S,13S,14S)-13-methyl-17-oxo-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
Molecular FormulaC24H36O8
Molecular Weight452.5
XLogP2.1
Topological Polar Surface Area134
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity756
SMILES
C[C@]12CC[C@@H]3[C@H]4CC[C@H](C[C@@H]4CC[C@H]3[C@@H]1CCC2=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C24H36O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h11-16,18-21,23,26-28H,2-10H2,1H3,(H,29,30)/t11-,12+,13-,14+,15+,16-,18-,19-,20+,21-,23+,24-/m0/s1
InChIKey
JGNAYBFRYHOLMC-LFFCILJBSA-N
Chemical Structure
2D Structure
2D structure of 19-Norandrosterone 3-Glucuronide
CAS: 294213-86-8
CID: 101046708
Formula: C24H36O8
MW: 452.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.5
XLogP32.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass452.24101810
Monoisotopic Mass452.24101810
Topological Polar Surface Area134 Ų
Heavy Atom Count32
Formal Charge0
Complexity756
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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