(17α)-17-Hydroxy-3-oxoandrost-4-en-17-carbonitril

(17alpha)-17-Hydroxy-3-oxoandrost-4-ene-17-carbonitrile

HCID 13035453

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Grundinformationen

CAS: 77881-13-1
Standard-SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C#N
InChIKey: JYCSLUASXDFIEL-HLXURNFRSA-N
Summenformel: C20H27NO2
Durchschnittliche Molmasse: 313,4 g/mol
Monoisotopische Masse: 313,2041791

Namen und Bezeichner

Bevorzugter Name: (17alpha)-17-Hydroxy-3-oxoandrost-4-ene-17-carbonitrile
IUPAC: (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
Lokaler Name: (17α)-17-Hydroxy-3-oxoandrost-4-en-17-carbonitril
Englischer Name: (17alpha)-17-hydroxy-3-oxoandrost-4-ene-17-carbonitrile
Summenformel: C20H27NO2
Molmasse: 313.43

Namen und Synonyme

77881-13-1(17alpha)-17-Hydroxy-3-oxoandrost-4-ene-17-carbonitrile(8R,9S,10R,13S,14S,17R)-17-Hydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrilestarbld0031692Androstenedione cyanohydrinXHW5LU85FMSCHEMBL8746789Hydroxyprogesterone Impurity 11DTXSID10999072JYCSLUASXDFIEL-HLXURNFRSA-NAndrost-4-ene-17-carbonitrile, 17-hydroxy-3-oxo-, (17alpha)-EINECS 278-780-9

Weitere Namen anzeigen

Cyanohydrin matterDienogest Impurity 29Dienogest Impurity 20Carenoprazan Impurity 817α-Hydroxy-17β-cyanoandrost-4-en-3-on17β-cyano-17α-hydroxy-4-androsten-3-one17a-Hydroxy-17β-cyanoandrost-4-en-3-one17β-Cyano-17α-hydroxyandrost-4-en-3-one17β-Cyano-17α-hydroxyandrost-4- en-3-one

AKOS030499559DB-222499NS0000420417alpha-hydroxy-17-cyano-4-androsten-3-oneEC 278-780-917-Hydroxy-3-oxoandrost-4-ene-17-carbonitrile17beta-Cyano-17alpha-hydroxyandrost-4-en-3-one(17)-17-Hydroxy-3-oxoandrost-4-en-17-carbonitril

Datenbank-Bezeichner

CAS: 77881-13-1
PubChem CID: 13035453
DTXSID: DTXSID10999072
UNII: XHW5LU85FM
EC Number: 278-780-9
Nikkaji: J319.693C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 61,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 23
Formalladung: 0
Komplexität: 643

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 222 · 222-226℃
Siedepunkt: 498.5 · 498.5±45.0 °C(Predicted)
Dichte: 1.17 · 1.17±0.1 g/cm3(Predicted)
Dampfdruck: 0.001 Pa · 0.001Pa at 25℃
pka: 11.2 · 11.20±0.60(Predicted)
Wasserlöslichkeit: 10 mg/L · 10mg/L at 25℃
InChI: InChI=1/C20H27NO2/c1-18-8-5-14(22)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19,23)12-21/h11,15-17,23H,3-10H2,1-2H3/t15-,16+,17+,18+,19+,20-/s3
InChIKey: JYCSLUASXDFIEL-GLPRFSKWNA-N
SMILES: C1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)[C@](O)(C#N)CC3)CC2 |&1:4,8,10,12,14,18,r|
LogP: 2.43 at · 2.43 at 25℃