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145-13-1

145-13-1 structural image
Product Name: Pregnenolone
Formula: C21H32O2
Synonyms: 3β-Hydroxy-5-pregnen-20-one;3β-hydroxypregn-5-en-20-one;Pregnenolone
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Melting Point 192 °C
Solubility 0.00706 mg/mL at 37 °C
LogP 4.22
Collision Cross Section 174 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]
Kovats Retention Index 2775.2

SAFETY INFORMATION

Signal word Danger
Pictogram(s)

Flame
Flammables
GHS02

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H225:Flammable liquids
H319:Serious eye damage/eye irritation
Precautionary Statement Codes P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight 316.5 g/mol
XLogP3 4.2
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 1
Exact Mass 316.240230259 g/mol
Monoisotopic Mass 316.240230259 g/mol
Topological Polar Surface Area 37.3 Ų
Heavy Atom Count 23
Formal Charge 0
Complexity 550
Isotope Atom Count 0
Defined Atom Stereocenter Count 7
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Pregnenolone is 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. It has a role as a human metabolite and a mouse metabolite. It is a 20-oxo steroid, a C21-steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a pregnane.