(3beta,5beta,15alpha,16alpha)-15,16-Dihydro-3,5-dihydroxy-3'H-cycloprop(15,16)androsta-6,15-dien-17-one

HCID 13075974CAS 82543-15-5

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Grundinformationen

Standard-SMILES: C[C@]12CC[C@H]3[C@@H](C=C[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1[C@@H]1C[C@@H]1C2=O
InChIKey: IYCDFUCBUZDDIU-MBYPHNFESA-N
Summenformel: C20H28O3
Durchschnittliche Molmasse: 316,4 g/mol
Monoisotopische Masse: 316,20384476

Überblick

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Namen und Bezeichner

Bevorzugter Name: (3beta,5beta,15alpha,16alpha)-15,16-Dihydro-3,5-dihydroxy-3'H-cycloprop(15,16)androsta-6,15-dien-17-one
IUPAC: (1R,2S,3S,5S,7S,10S,11R,14S,16R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one
Englischer Name: (3b,5b,15a,16a)-15,16-Dihydro-3,5-dihydroxy-3'H-cycloprop[15,16]androsta-6,15-dien-17-one
Summenformel: C20H28O3
Molmasse: 316.44

Namen und Synonyme

(3beta,5beta,15alpha,16alpha)-15,16-Dihydro-3,5-dihydroxy-3'H-cycloprop[15,16]androsta-6,15-dien-17-one(3beta,5beta,15alpha,16alpha)-15,16-Dihydro-3,5-dihydroxy-3'H-cycloprop(15,16)androsta-6,15-dien-17-oneRefChem:40064282543-15-53beta,5-Dihydroxy-15beta,16beta-methylene-5beta-androst-6-en-17-one3|A,5|A-dihydroxy-15|A,16|A-methylene-androst-6-en-17-one3beta,5beta-Dihydroxy-15beta,16beta-methylene-androst-6-en-17-one3 beta,5 beta-Dihydroxy-15 beta,16 beta-methylene-5 beta-androst-6-en-17-one(3b,5b,15a,16a)-15,16-Dihydro-3,5-dihydroxy-3'H-cycloprop[15,16]androsta-6,15-dien-17-oneEC 617-346-93'H-Cycloprop[15,16]androsta-6,15-dien-17-one,15,16-dihydro-3,5-dihydroxy-, (3b,5b,15a,16a)-(1R,2S,3S,5S,7S,10S,11R,14S,16R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one

Weitere Namen anzeigen

3β,5β-dihydroxy-15β,16β-methylene-androst-6-en-17-oneQ4/D7D7/Q4Drospire intermediates Q4Drospirenone InterMediatesDrospirosterone impurity 21Drospirenone InterMediates Q4Drospirenone Intermediate D8/Q43β,5-Dihydroxy-15β,16β-methylene-pregn-6-ene-17-one

3b,5-Dihydroxy-15b,16b-methylene-5b-androst-6-en-17-one(2S,4aR,4bS,6aS,7aS,8aS,8bS,8cR,10aR)-2,10a-Dihydroxy-4a,6a-dimethyl-2,3,4,4a,4b,5,6,6a,7a,8,8a,8b,8c,10a-tetradecahydrocyclopropa[4,5]cyclopenta[1,2-a]phenanthren-7(1H)-oneIYCDFUCBUZDDIU-MBYPHNFESA-N3'H-Cycloprop[15,16]androsta-6,15-dien-17-one, 15,16-dihydro-3,5-dihydroxy-, (3ss,5ss,15a,16a)-; 3ss,5-Dihydroxy-15ss,16ss-methylene-5ss-androst-6-en-17-oneDrospirenone Impurity N13|A,5-Dihydroxy-15|A,16|A-methylene-5|A-androst-6-en-17-onePXL3EE6HH6SCHEMBL856974

Datenbank-Bezeichner

CAS: 82543-15-5
PubChem CID: 13075974
DTXSID: DTXSID60517427
UNII: PXL3EE6HH6

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 23
Formalladung: 0
Komplexität: 612

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 199 · 199-203°C (dec.)
Siedepunkt: 467.3 · 467.3±45.0 °C(Predicted)
Dichte: 1.258 · 1.258
Dampfdruck: 0.001 Pa · 0.001Pa at 25℃
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 13.93 · 13.93±0.70(Predicted)
Farbe: White to Off-White
InChIKey: IYCDFUCBUZDDIU-QGFJUVQONA-N
SMILES: C[C@]12CC[C@]3([H])[C@]4(CC[C@H](O)C[C@@]4(O)C=C[C@@]3([H])[C@]1([H])[C@@H]1C[C@@H]1C2=O)C |&1:1,4,6,9,12,16,18,20,22,r|
LogP: 2.03 at · 2.03 at 25℃ and pH7

Sicherheit und Regulatorisches

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302

Chemie und Industrie

Anwendungen

Verwenden(3b,5b,15a,16a)-15,16-Dihydro-3,5-dihydroxy-3'H-cycloprop[15,16]androsta-6,15-dien-17-one is an impurity of the synthetic progestogen Drospirenone (D453200). It is used in the preparation of aldosterone antagonists.