기본 정보
- CAS
23848-46-6- 표준 SMILES
C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
NGALQDLKWWSXMK-CBHFXPLJSA-N- 분자식
- C24H42O3
- 평균 분자량
- 378.6 g/mol
- 단동위원소 질량
- 378.3133952
이름 및 식별자
- 우선 이름
- 5beta-Cholane-3alpha,7alpha,24-triol
- IUPAC
- (3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
- 현지명
- 5베타-콜란-3알파,7알파,24-트리올
- 영어명
- 5beta-Cholan-3alpha,7alpha,24-triol
- 분자식
- C24H42O3
- 분자량
- 378.59
이름 및 동의어
Chenodeoxycholan-24-ol5beta-Cholane-3alpha,7alpha,24-triol23848-46-6CHEMBL270287(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-((R)-5-Hydroxypentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol(3alpha,5beta,7alpha)-Cholane-3,7,24-triol; 5beta-Cholane-3alpha,7alpha,24-triol;SCHEMBL9321093NGALQDLKWWSXMK-CBHFXPLJSA-NBDBM50375552LMST040103123alpha,7alpha,24-trihydroxy-5beta-cholane
이름 더 보기
5베타-콜란-3알파,7알파,24-트리올UDC-OHCDC-OHReaxys ID: 4472691Reaxys ID: 22859755β-CHOLAN-3α, 7α, 24-TRIOL3α,7α,24-Trihydroxy-5β-cholan
물성
구조 계산 물성
- XLogP
- 5.1
- 극성 표면적
- 60.7 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 536
실험 및 물리화학적 성질
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]
물리화학적 성질
- 끓는 점
- 509.5 · 509.5±25.0 °C(Predicted)
- 밀도
- 1.079 · 1.079±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C Freezer
- 용해도
- 에 용해됨디클로로메탄;
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 14.79 · 14.79±0.70(Predicted)
- 색상
- 미색 거품
화학 및 산업
응용 분야
용도Chenodeoxycholan-24-ol is an intermediate used in the synthesis of 3α,7α-Dihydroxycoprostanic Acid-d3 (D452517), which is a labelled analogue of 3α,7α-Dihydroxycoprostanic Acid (D452515), a precursor of Cholic Acid (C432600), it undergoes side chain oxidation during the synthesis of bile acids. It was found that Zellweger’s syndrome patients have abnormal mitochondrial structure, the organelle that is responsible for the side chain oxidation, and as a consequence, excess amounts of 3α,7α-Dihydroxycoprostanic Acid.
공급사7 곳
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