Dextronorgestrel , CAS No.797-64-8

CAS: 797-64-8 Cat. No.: D1318484 Summenformel: C₂₁H₂₈O₂ Molekulargewicht: 312.45 EG-Nummer: 686-277-4 PubChem CID: 62929

Storage

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Shipped In

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Spezifikationen

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Room temperature

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Namen und Kennungen

Kanonisches Lächeln

CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34

IUPAC Name

(8S,9R,10S,13R,14R,17S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

InChIKey

WWYNJERNGUHSAO-XHCJJCCMSA-N

INCHI

1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m1/s1

Isomere SMILES

CC[C@@]12CC[C@@H]3[C@@H]([C@H]1CC[C@@]2(C#C)O)CCC4=CC(=O)CC[C@@H]34

PubChem CID

62929

Molekulargewicht

312.45

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Steroids and steroid derivatives
• Subclass: Estrane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Estrogens and derivatives
• Alternative Parents: 3-oxo delta-4-steroids 17-hydroxysteroids Delta-4-steroids Cyclohexenones Ynones Tertiary alcohols Cyclic alcohols and derivatives Acetylides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Estrogen-skeleton - 3-oxo-delta-4-steroid - 3-oxosteroid - 17-hydroxysteroid - Oxosteroid - Hydroxysteroid - Delta-4-steroid - Cyclohexenone - Ynone - Cyclic alcohol - Tertiary alcohol - Cyclic ketone - Ketone - Acetylide - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Alcohol - Organooxygen compound - Aliphatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
• External Descriptors: terminal acetylenic compound - 17alpha-hydroxy steroid

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: 312.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 312.209 Da
• Monoisotopic Mass: 312.209 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 609.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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