17α-Hydroxypregnenolone - Moligand™, ≥95% , CAS No.387-79-1

CAS: 387-79-1 Cat. No.: H340055 Molecular Weight: 332.48 EC Number: 206-862-6

GRADE & PURITY Moligand™, ≥95%

Synonyms

NSC 63853 | A-Hydroxypregnenolone | 1-((8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone | SCHEMBL138937 | 1-[(3S,8R,9S,10R,13S,17R)-3,17-dihydroxy-10,13-dim

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

17a-Hydroxypregnenolone is a pregnane steroid. It is a prohormone in the formation of dehydroepiandrosterone (DHEA).

Specifications

Synonyms

NSC 63853 | A-Hydroxypregnenolone | 1-((8R, 9S, 10R, 13S, 14S, 17R)-3, 17-dihydroxy-10, 13-dimethyl-2, 3, 4, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone | SCHEMBL138937 | 1-[(3S, 8R, 9S, 10R, 13S, 17R)-3, 17-dihydroxy-10, 13-dim

Specifications & Purity

Moligand™, ≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O
• IUPAC Name: 1-[(8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• InChIKey: JERGUCIJOXJXHF-QUPIPBJSSA-N
• INCHI: 1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15?,16-,17+,18+,19+,20+,21+/m1/s1
• Isomeric SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)O)C)C)O
• WGK Germany: 3
• RTECS: TU5548000
• Molecular Weight: 332.48
• Reaxy-Rn: 3407754
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3407754&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Vitamin D and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Vitamin D and derivatives
• Alternative Parents: Triterpenoids Gluco/mineralocorticoids, progestogins and derivatives 20-oxosteroids 3-hydroxy delta-5-steroids 17-hydroxysteroids Delta-5-steroids Acyloins Tertiary alcohols Alpha-hydroxy ketones Secondary alcohols Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Polycyclic triterpenoid - Triterpenoid - Progestogin-skeleton - Pregnane-skeleton - 20-oxosteroid - 17-hydroxysteroid - Oxosteroid - Hydroxysteroid - 3-hydroxysteroid - 3-hydroxy-delta-5-steroid - Delta-5-steroid - Acyloin - Tertiary alcohol - Cyclic alcohol - Alpha-hydroxy ketone - Secondary alcohol - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as vitamin d and derivatives. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.
• 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

Associated Targets(Human)

SHBG Tchem Sex hormone-binding globulin (0 Activities)

Discover Target: SHBG

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Solubility: DMF: 0.5mg/mL,DMF:PBS (7.2) (1:1.5): 0.4mg/mL
• Molecular Weight: 332.500 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 332.235 Da
• Monoisotopic Mass: 332.235 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 596.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1