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

HCID 13035453

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 77881-13-1
표준 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
분자식: C20H27NO2
평균 분자량: 313.4 g/mol
단동위원소 질량: 313.2041791

이름 및 식별자

우선 이름: (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
영어명: (17alpha)-17-hydroxy-3-oxoandrost-4-ene-17-carbonitrile
분자식: C20H27NO2
분자량: 313.43

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 61.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 23
형식 전하: 0
복잡도: 643

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 222 · 222-226℃
끓는 점: 498.5 · 498.5±45.0 °C(Predicted)
밀도: 1.17 · 1.17±0.1 g/cm3(Predicted)
증기압: 0.001 Pa · 0.001Pa at 25℃
산도 계수 (pKa): 11.2 · 11.20±0.60(Predicted)
수용성: 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℃

안전 및 규제

유해성 정보

Regulatory InformationStatus: Cease Manufacture Update: 22-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/12603

화학 및 산업

공급사42 곳

Shanghai Biolang Biotechnology Co., Ltd.+86-15970428662 +86-13397199602 · [email protected]

上海遐瑞医药科技有限公司+86-021-61551413 · [email protected]

T&W GROUP021-61551611 13296011611 · [email protected]

廊坊市恒福源医药科技有限公司0316-2883537 19333636468 · [email protected]

上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]

화합물 노트

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