Pregnanediol
Basic information
- CAS
666752-60-9- Standard SMILES
C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
YWYQTGBBEZQBGO-BERLURQNSA-N- Molecular formula
- C21H36O2
- Average molar mass
- 320.5 g/mol
- Monoisotopic mass
- 320.27153039
Overview
Pregnanediol is a corticosteroid hormone. It is a tautomer of a 5beta-pregnane-3beta,20alpha-diol.
Names & identifiers
- Preferred name
- Pregnanediol
- IUPAC
- (3R,5R,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Names & synonyms
pregnanediol80-92-2Pregnandiol5beta-Pregnane-3alpha,20alpha-diolNSC-47462NSC-1612JR3JD1Y22C3alpha,20alpha-Dihydroxy-5beta-pregnane(3R,5R,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-olDTXSID60462185-beta-Pregnane-3, 20-diol(3R,5R,8R,9S,10S,13S,14S,17S)-17-((1S)-1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-ol
Show more names
RefChem:868466DTXCID801767851201-313-7DiolPregnandiol [JAN]5b-Pregnane-3a,20a-diol5-beta-Pregnane-3-alpha,20-alpha-diolMFCD00064141
Database identifiers
- CAS
666752-60-9、80-92-2- PubChem CID
- 219833
- ChEMBL
CHEMBL269897- ChEBI
CHEBI:8387
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 463
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
SpringerMaterials PropertiesCrystal structure
Melting Point243.5 °C
Physical DescriptionSolid
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Hazard information
Regulatory InformationPregnane-3,20-diol, (3.alpha.,5.beta.,20S)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and Categories
Carc. 2 (50%)
Skin Irrit. 2 (100%)
Chemistry & industry
Pharmacology
Tissue LocationsLiver
Cellular LocationsExtracellular
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Related reactions
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Compound notes
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