Testosterone glucuronide , CAS No.1180-25-2

CAS: 1180-25-2 Cat. No.: T1351003 EG-Nummer: 634-203-6 PubChem CID: 108192

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Namen und Kennungen

Kanonisches Lächeln

CC12CCC3C(C1CCC2OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=CC(=O)CCC35C

IUPAC Name

(2S,3S,4S,5R,6R)-6-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

InChIKey

NIKZPECGCSUSBV-HMAFJQTKSA-N

INCHI

1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1

Isomere SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@]35C

Alternative CAS-Nummer

1180-25-2

PubChem CID

108192

MeSH-Eintrag

(alpha)-isomer of testosterone glucuronate;epitestosterone glucuronide;testosterone 17-glucosiduronate;testosterone glucuronate;testosterone glucuronide

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Steroids and steroid derivatives
      • Subclass Steroidal glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Steroids and steroid derivatives
• Subclass: Steroidal glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid glucuronide conjugates
• Alternative Parents: Androgens and derivatives 3-oxo delta-4-steroids Delta-4-steroids O-glucuronides Hexoses O-glycosyl compounds Beta hydroxy acids and derivatives Cyclohexenones Pyrans Oxanes Secondary alcohols Polyols Acetals Monocarboxylic acids and derivatives Carboxylic acids Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Steroid-glucuronide-skeleton - Androgen-skeleton - Androstane-skeleton - 3-oxo-delta-4-steroid - 3-oxosteroid - Oxosteroid - Delta-4-steroid - 1-o-glucuronide - O-glucuronide - Glucuronic acid or derivatives - Hexose monosaccharide - O-glycosyl compound - Glycosyl compound - Cyclohexenone - Beta-hydroxy acid - Monosaccharide - Hydroxy acid - Pyran - Oxane - Cyclic ketone - Secondary alcohol - Ketone - Polyol - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Monocarboxylic acid or derivatives - Acetal - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Alcohol - Organooxygen compound - Aliphatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton.
• External Descriptors: Glucuronides

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemische und physikalische Eigenschaften

• Molekulargewicht: 464.500 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 464.241 Da
• Monoisotopic Mass: 464.241 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 855.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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