11beta-Hydroxyandrost-4-ene-3,17-dione

HCID 94141CAS 382-44-5

기본 정보

표준 SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WSCUHXPGYUMQEX-KCZNZURUSA-N
분자식: C19H26O3
평균 분자량: 302.4 g/mol
단동위원소 질량: 302.18819469

개요

11beta-hydroxyandrost-4-ene-3,17-dione is a 17-oxo steroid, an 11beta-hydroxy steroid, a 3-oxo steroid and an androstanoid. It has a role as a mouse metabolite and a human metabolite.

이름 및 식별자

우선 이름: 11beta-Hydroxyandrost-4-ene-3,17-dione
IUPAC: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
영어명: 11β-Hydroxyandrost-4-ene-3,17-dione
분자식: C19H26O3
분자량: 302.41

이름 및 동의어

382-44-511beta-Hydroxyandrostenedione4-Androsten-11beta-ol-3,17-dione11beta-Hydroxyandrost-4-ene-3,17-dioneNSC-1710211beta-Hydroxy-4-androsten-3,17-dioneAndrost-4-ene-3,17-dione-11beta-olNSC-12167(8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione41G81C896TDTXSID8040931CHEBI:27967

이름 더 보기

u 2826-dionediol-d1014αDecadiene(17R)-4’4-Androsten-11H)-furan]-3,3&rsquo

U-2826Androst-4-ene-3,17-dione, 11beta-hydroxy-Androst-4-ene-3,17-dione, 11-hydroxy-, (11beta)-(8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta(a)phenanthrene-3,17-dioneRefChem:1057386DTXCID602093111-beta-hydroxyandrostenedione4-Androsten-11|A-ol-3,17-dione

데이터베이스 식별자

CAS: 382-44-5
PubChem CID: 94141
DTXSID: DTXSID8040931
ChEMBL: CHEMBL2311170
ChEBI: CHEBI:27967
UNII: 41G81C896T
Nikkaji: J104.102I

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 54.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 22
형식 전하: 0
복잡도: 577

실험 및 물리화학적 성질

LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C19 steroids (androgens) and derivatives [ST0202]

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionSolid

물리화학적 성질

녹는점: 197 · 197-199℃
끓는 점: 475.3 · 475.3±45.0 °C(Predicted)
밀도: 1.19 · 1.19±0.1 g/cm3(Predicted)
저장 조건: -20 °C · Store at -20°C
용해도: 250 mg/mL · DMSO: 250 mg/mL (826.69 mM)
물리적 상태: 결정성 고체
산도 계수 (pKa): 14.49 · 14.49±0.60(Predicted)
색상: White to off-white
InChI: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1
InChIKey: WSCUHXPGYUMQEX-KCZNZURUSA-N
SMILES: C1[C@@]2(C)C(CC[C@]3([H])[C@]2([H])[C@@H](O)C[C@@]2(C)[C@@]3([H])CCC2=O)=CC(=O)C1