2A，3A-EPOXY-16B-(1-PYRROLIDINYL)-5A-ANDROSTAN-17B-OL - ≥97% , CAS No.119302-19-1

CAS: 119302-19-1 Cat. No.: A728633 Molecular Weight: 359.5 EC Number: 601-593-4 PubChem CID: 16063872

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Product Properties

• ALogP: 4.4

Names and Identifiers

• Canonical Smiles: CC12CCC3C(C1CC(C2O)N4CCCC4)CCC5C3(CC6C(C5)O6)C
• IUPAC Name: (1S,2S,4R,6S,8S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-pyrrolidin-1-yl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
• InChIKey: OPYVYACKKDTREB-NXECLLCESA-N
• INCHI: 1S/C23H37NO2/c1-22-8-7-16-15(6-5-14-11-19-20(26-19)13-23(14,16)2)17(22)12-18(21(22)25)24-9-3-4-10-24/h14-21,25H,3-13H2,1-2H3/t14-,15+,16-,17-,18-,19-,20+,21-,22-,23-/m0/s1
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)N4CCCC4)CC[C@@H]5[C@@]3(C[C@@H]6[C@H](C5)O6)C
• PubChem CID: 16063872
• Molecular Weight: 359.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Estrane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Estrane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Estrane steroids
• Alternative Parents: 17-hydroxysteroids Oxepanes N-alkylpyrrolidines Trialkylamines Secondary alcohols Cyclic alcohols and derivatives 1,2-aminoalcohols Oxacyclic compounds Epoxides Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: 17-hydroxysteroid - Hydroxysteroid - Estrane-skeleton - Oxepane - N-alkylpyrrolidine - Pyrrolidine - Cyclic alcohol - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - 1,2-aminoalcohol - Oxacycle - Azacycle - Organoheterocyclic compound - Ether - Oxirane - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton.
• External Descriptors: Not available

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

Chemical and Physical Properties

• Molecular Weight: 359.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 359.282 Da
• Monoisotopic Mass: 359.282 Da
• Topological Polar Surface Area: 36.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 589.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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