Pregnenolone Acetate - ≥99% , CAS No.1778-02-5

CAS: 1778-02-5 Cat. No.: P579499 Molecular Weight: 358.52 Beilstein Registry Number: 2062850 EC Number: 217-212-6 PubChem CID: 2723722

GRADE & PURITY ≥99%

Synonyms

PREGNENOLONE ACETATE|1778-02-5|Pregn-5-en-20-one, 3-(acetyloxy)-, (3beta)-|Antofin|Previsone|MLS000069411|0G0WWV404B|DTXSID3048942|CHEBI:34930|3beta-Acetoxy-5-pregnene-20-one|3beta-Hydroxypregn-5-en-20-one acetate|Artivis|Enescorb|Sharmone|Pregenolone ace

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Application：
Pregnenolone (P712200) derivative, a steroid hormone involved in the steroidogenesis of progesterone, mineralocorticoids, glucocorticoids, androgens, and estrogens.

Specifications

Synonyms

PREGNENOLONE ACETATE | 1778-02-5 | Pregn-5-en-20-one, 3-(acetyloxy)-, (3beta)- | Antofin | Previsone | MLS000069411 | 0G0WWV404B | DTXSID3048942 | CHEBI:34930 | 3beta-Acetoxy-5-pregnene-20-one | 3beta-Hydroxypregn-5-en-20-one acetate | Artivis | Enescorb | Sharmone | Pregenolone ace

Specifications & Purity

≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C
• IUPAC Name: [(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• InChIKey: CRRKVZVYZQXICQ-RJJCNJEVSA-N
• INCHI: 1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17-,18-,19+,20-,21-,22-,23+/m0/s1
• Isomeric SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
• WGK Germany: 3
• PubChem CID: 2723722
• Molecular Weight: 358.52
• Beilstein: 2062850

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid esters
• Alternative Parents: Pregnane steroids 20-oxosteroids Delta-5-steroids Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Pregnane-skeleton - Steroid ester - 20-oxosteroid - Oxosteroid - Delta-5-steroid - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.
• External Descriptors: steroid ester

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)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

Discover Target: RAPGEF3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: H2O: Insoluble；DMSO: Insoluble( < 1 mg/ml refers to the product slightly soluble or insoluble )
• Specific Rotation[α]: [α]D 20° (C=1,EtOH)
• Melt Point(°C): 151 °C
• Molecular Weight: 358.500 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 358.251 Da
• Monoisotopic Mass: 358.251 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 650.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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