3D Mol Similar

Pregnenolone

: Iupac Name：1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone; CAS No.: 145-13-1; Molecular Weight：316.47758; Modify Date.: 2023-02-17 01:45; Introduction: Pregnenolone serves as the common precursor in the formation of the adrenocorticoids and other steroidhormones. This C21 steroid is converted via enzymatic oxidations and isomerization of the double bond to anumber of physiologically active C21 steroids, including the female sex hormone progesterone and theadrenocorticoids hydrocortisone (cortisol), corticosterone, and aldosterone. Oxidative cleavage of thetwo-carbon side chain of pregnenolone and subsequent enzymatic oxidations and isomerization lead to C19steroids, including the androgens testosterone and dihydrotestosterone. The final group of steroids, the C18female sex hormones, are derived from oxidative aromatization of the A ring of androgens to produce estrogens. View more+

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1. Names and Identifiers

: 1.1 Name; Pregnenolone; 1.2 Synonyms; 3BETA-HYDROXY-5-PREGNEN-20-ONE 3BETA-HYDROXYPREGN-5-EN-20-ONE 3b-hydroxy-5-pregnen-20-one 3-Hydroxypregn-5-en-20-one 3Β-Hydroxy-5-pregnen-20-one 5-Pregnen-3Β-ol-20-one 5-pregnenolone DELTA5-PREGNEN-3BETA-OL-20-ONE DELTA5-PREGNEN-3B-OL-20-ONE DELTA-5-PREGNENE-3B-OL-20-ONE DELTA5-PREGNENOLONE EINECS 205-647-4 MFCD00003628 Pregn-5-en-20-one, 3-hydroxy- Pregnelone Pregnenlolone pregnolon prenenolone prenolon Progeserone ZK-5553; View all

1.3 CAS No.: 145-13-1

1.4 CID: 8955

1.5 EINECS(EC#): 205-647-4

1.6 Molecular Formula: C21H32O2 (isomer)

1.7 Inchi: InChI=1S/C21H32O2/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/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1

1.8 InChIkey: ORNBQBCIOKFOEO-QGVNFLHTSA-N

1.9 Canonical Smiles: CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

1.10 Isomers 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)O)C)C

2. Properties

2.1 Density: 1.09 g/cm³

2.1 Melting point: 190-193℃

2.1 Boiling point: 443.3 °C at 760 mmHg

2.1 Refractive index: 1.549

2.1 Flash Point: 188.9 °C

2.1 Precise Quality: 316.24000

2.1 PSA: 37.30000

2.1 logP: 4.51530

2.1 Solubility: ethanol: soluble10mg/mL, clear, colorless to faintly yellow

2.2 Appearance: white to off-white powder

2.3 Chemical Properties: white to off-white powder

2.4 Color/Form: Powder

2.5 pKa: 15.00±0.70(Predicted)

2.6 Water Solubility: Insoluble in water

2.7 StorageTemp: Refrigerator

3. Use and Manufacturing

3.1 Definition: ChEBI: A 20-oxo steroid that is pregn-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 20. Pregnenolone Preparation Products And Raw materials Raw materials

3.2 Usage: glucocortcoid, antiinflammatory

4. Safety and Handling

4.1 Symbol: GHS02, GHS07

4.1 Signal Word: Danger

4.1 Risk Statements: S22-S24/25

4.1 Safety Statements: S24/25

4.1 Hazard Declaration: H225-H302 + H312 + H332-H319

4.1 RIDADR: UN 1648 3 / PGII

4.1 Caution Statement: P210-P280-P305 + P351 + P338

4.1 WGK Germany: 3

4.1 RTECS: TU5560700

4.1 Safety: Safety Statements: 22-24/25?
S22:Do not breathe dust.?
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
RTECS: TU5560700

4.2 Specification: ?Pregnenolone (CAS NO.145-13-1) is also named as 3-beta-Hydroxypregn-5-en-20-one ; 3beta-Hydroxypregn-5-en-20-one ; 5-Pregnen-3-beta-ol-20-one ; 5-Pregnen-3beta-ol-20-one ; Arthenolone ; Bina-Skin ; Enelone ; NSC 1616 ; Natolone ; Pregn-5-en-20-one, 3-hydroxy-, (3-beta)- ; Pregnenolona ; Pregnenolona [INN-Spanish] ; Pregnenolonum ; Pregnenolonum [INN-Latin] ; Pregnetan ; Pregneton ; Pregnolon ; Prenolon ; Regnosone ; Skinostelon ; UNII-73R90F7MQ8 ; delta5-Pregnenolone .?Pregnenolone (CAS NO.145-13-1) is white to off-white powder. It?is insoluble in water. Its esterified version, pregnenolone sulfate, is water-soluble.

4.3 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD	intraperitoneal	> 200mg/kg (200mg/kg)	?	Journal of Medicinal Chemistry. Vol. 11, Pg. 117, 1968.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

Carcinogenicity, Category 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H332 Harmful if inhaled H351 Suspected of causing cancer H361 Suspected of damaging fertility or the unborn child
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

Mass spectrum (electron ionization)

7. Synthesis Route

145-13-1Total: 3 Synthesis Route

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Literatures:
Steroids, , vol. 31, # 3 p. 315 - 325
Yield: null

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Literatures:
Steroids, , vol. 73, # 14 p. 1465 - 1474
Yield: null

60-29-7

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Literatures:
Yarnall; Wallis Journal of Organic Chemistry, 1939 , vol. 4, p. 270,277
Yield: null

8. Computational chemical data

Molecular Weight: 316.47758g/mol
Molecular Formula: C₂₁H₃₂O₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 316.240230259
Monoisotopic Mass: 316.240230259
Complexity: 550
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 37.3
Heavy Atom Count: 23
Defined Atom Stereocenter Count: 7
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

9. Question & Answer

How to Prepare Pregnenolone Efficiently and with High Purity? Apr 02 2023
Background and Overview Pregnenolone is an important intermediate for the synthesis of progesterone, norethisterone, and other steroids. It is used in the synthesis of steroid drugs. Pregnenolone is a..
What are the biochemical properties of Pregnenolone? Feb 13 2023
The majority of Pregnenolone products are used for biochemical research and can also be used in the production of hormone-based medications as an intermediate product. It is important to have a basic ..
What is the stability of Pregnenolone in various mediums? [closed] Nov 12 2021
Pregnenolone has a water solubility of less than 1mg/ml so forget fruit juices and water if you want it dissolved. According to this article it is soluble in ethyl alcohol at 19mg/ml http://www.jphar..

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