(20S)-20-Hydroxypregn-4-en-3-on

(20s)-20-hydroxypregn-4-en-3-one · C04042 · 20α-OH-P · NSC 68630 · 20α-Progerol · Progesterol-20α · 20-alpha-progerol · dihydroprogesterone

https://huagongshe.com/de/chemical/8956

Molekülstruktur von (20S)-20-Hydroxypregn-4-en-3-on

Identifikatoren & physikalische Daten

CAS No.	145-14-2
Summenformel	C21H32O2
Durchschnittliche Molmasse	316,5 g/mol
Monoisotopische Masse	316,24023026 g/mol
SMILES	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey	RWBRUCCWZPSBFC-RXRZZTMXSA-N
PubChem CID	8956
ChEMBL	CHEMBL1583424
ChEBI	CHEBI:28453
EC No.	205-649-5
DTXSID	DTXSID10904767
Lokaler Name	(20S)-20-Hydroxypregn-4-en-3-on

Chemische & physikalische Eigenschaften

XLogP	4,2
Polarare Oberfläche (TPSA)	37,3
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	1
Schwere Atome	23
Formalladung	0
Komplexität	550
Lipide	Lipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
Schmelzpunkt	126 - 131 °C171-172 °C
Physical Description	Solid
Siedepunkt	451.7±14.0 °C(Predicted)
Dichte	1.13 g/cm3
Lagerbedingungen	Refrigerator
Löslichkeit	Chloroform (Slightly), Ethanol (Slightly), Methanol (Slightly)
Aggregatzustand	Solid
pKa (Säurekonstante)	15.05±0.20(Predicted)
Farbe	White to Off-White
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/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16-,17+,18-,19-,20-,21+/m0/s1
InChIKey	RWBRUCCWZPSBFC-RXRZZTMXSA-N
SMILES	C1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)[C@@H]([C@@H](O)C)CC3)CC2

Sicherheit & Vorschriften

GHS-Einstufung	DangerH351 (100%): Suspected of causing cancer [Warning Carcinogenicity]P203, P280, P318, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard Classes and Categories	Carc. 2 (100%)
Wassergefährdungsklasse (WGK)	3
RTECS-Nr.	TU5559900

Anwendungen & Verwendung

Verwenden

Δ4-Pregnen-20α-ol-3-one is the main metabolite of Progesterone (P755900). Studies shows regulation of estrogen receptor levels in breast cancer by Δ4-Pregnen-20α-ol-3-one and other progesterone metabolites.