16-Dehydropregnenolone - Moligand™,≥98% , CAS No.1162-53-4

CAS: 1162-53-4 Cat. No.: D302255 Summenformel: C₂₁H₃₀O₂ Molekulargewicht: 314.47

GRADE & PURITY Moligand™, ≥98%

Synonyms

UNII-VFQ03H211O | (6Z)-6-Octadecenoic acid | 16-Dehydropregnenolone | NCGC00325004-01 | Pregna-5,16-dien-20-one, 3.beta.-hydroxy- | Pregna-5,16-dien-20-one, 3-hydroxy-, (3b)- | (-)-Pregnadienolone | 16,17-Didehydropregnenolone | 16-Dehydropregnolone | A80

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Pregnenolone impurity 1 is an impurity of Pregnenolone.

Specifications

Synonyme

UNII-VFQ03H211O | (6Z)-6-Octadecenoic acid | 16-Dehydropregnenolone | NCGC00325004-01 | Pregna-5,16-dien-20-one, 3.beta.-hydroxy- | Pregna-5,16-dien-20-one, 3-hydroxy-, (3b)- | (-)-Pregnadienolone | 16,17-Didehydropregnenolone | 16-Dehydropregnolone | A80

Spezifikationen & Reinheit

Moligand™,≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

CC(=O)C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

IUPAC Name

1-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

InChIKey

YLFRRPUBVUAHSR-RRPFGEQOSA-N

INCHI

1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1

Isomere SMILES

CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

Molekulargewicht

314.47

Reaxy-Rn

2060240

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2060240&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Steroids and steroid derivatives
• Subclass: Oxosteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: 20-oxosteroids
• Alternative Parents: Androgens and derivatives 3-beta-hydroxysteroids 3-beta-hydroxy delta-5-steroids Delta-5-steroids Secondary alcohols Ketones Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: 20-oxosteroid - Androgen-skeleton - Androstane-skeleton - 3-hydroxy-delta-5-steroid - 3-hydroxysteroid - Hydroxysteroid - 3-beta-hydroxy-delta-5-steroid - 3-beta-hydroxysteroid - Delta-5-steroid - Cyclic alcohol - Ketone - Secondary alcohol - Alcohol - Carbonyl group - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aliphatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton.
• External Descriptors: C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives

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: 314.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 314.225 Da
• Monoisotopic Mass: 314.225 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 601.000
• 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