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

CAS: 1162-53-4 Cat. No.: D302255 Molecular Weight: 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

Overview

Pregnenolone impurity 1 is an impurity of Pregnenolone.

Specifications

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

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 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
    • Class Steroids and steroid derivatives
      • Subclass Oxosteroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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