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Finasteride 2-(2-Methylpropanol)amide beta-D-Glucuronide

CAT: 0572-TRC-F342025-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F342025-25MGSize:25 mg
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CAS Number
1196787-38-8
Synonyms
2-Methyl-2-[[[(4aR,4bS,6aS,7S,9aS,9bS,11aR)-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-1H-indeno[5,4-f]quinolin-7-yl]carbonyl]amino]propyl β-D-Glucopyranosiduronic Acid
Hazard Statement
No Data Available
Smiles
CC(C)(CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)NC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5NC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C
Molecular Formula
C29 H44 N2 O9
Molecular Weight
564.67
InChI
InChI=1S/C29H44N2O9/c1-27(2,13-39-26-22(35)20(33)21(34)23(40-26)25(37)38)31-24(36)17-7-6-15-14-5-8-18-29(4,12-10-19(32)30-18)16(14)9-11-28(15,17)3/h10,12,14-18,20-23,26,33-35H,5-9,11,13H2,1-4H3,(H,30,32)(H,31,36)(H,37,38)/t14-,15-,16-,17+,18+,20-,21-,22+,23-,26+,28-,29+/m0/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6R)-6-[2-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]-2-methyl-propoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Shipping Conditions
Room Temperature

Chemical Information

Hydroxyfinasteride glucuronide
CAS Number1196787-38-8
PubChem CID156596523
IUPAC Name(2S,3S,4S,5R,6R)-6-[2-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC29H44N2O9
Molecular Weight564.7
XLogP0.6
Topological Polar Surface Area175
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count40
Formal Charge0
Complexity1060
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CC[C@@H]5[C@@]3(C=CC(=O)N5)C
InChI
InChI=1S/C29H44N2O9/c1-27(2,13-39-26-22(35)20(33)21(34)23(40-26)25(37)38)31-24(36)17-7-6-15-14-5-8-18-29(4,12-10-19(32)30-18)16(14)9-11-28(15,17)3/h10,12,14-18,20-23,26,33-35H,5-9,11,13H2,1-4H3,(H,30,32)(H,31,36)(H,37,38)/t14-,15-,16-,17+,18+,20-,21-,22+,23-,26+,28-,29+/m0/s1
InChIKey
UWPZOBPHWVTPQC-NKLUJKGGSA-N
Chemical Structure
2D Structure
2D structure of Hydroxyfinasteride glucuronide
CAS: 1196787-38-8
CID: 156596523
Formula: C29H44N2O9
MW: 564.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight564.7
XLogP30.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass564.30468099
Monoisotopic Mass564.30468099
Topological Polar Surface Area175 Ų
Heavy Atom Count40
Formal Charge0
Complexity1060
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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