기본 정보
- CAS
6058-15-7- 표준 SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC=O)C[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
LMKQATDCJXKIJD-BJLOMENOSA-N- 분자식
- C26H40O6
- 평균 분자량
- 448.6 g/mol
이름 및 식별자
- 우선 이름
- (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
- IUPAC
- (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
- 현지명
- 3α,7α-비스(포르밀옥시)-5β-콜란-24-오산
- 영어명
- 3α,7α-Bis(formyloxy)-5β-cholan-24-oic acid
- 분자식
- C26H40O6
- 분자량
- 448.59
이름 및 동의어
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acidSCHEMBL9322047LMKQATDCJXKIJD-BJLOMENOSA-N3alpha,7alpha-diformyloxy-5beta-cholan-24-oic acid3α,7α-비스(포르밀옥시)-5β-콜란-24-오산Chenodesoxycholic Acid Diformate3α,7α-Bis(formyloxy)-5β-cholan-24-oic acidCholan-24-oic acid, 3,7-bis(formyloxy)-, (3α,5β,7α)-(R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-bis(formyloxy)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
데이터베이스 식별자
- CAS
6058-15-7- Nikkaji
- J21.495G
물성
구조 계산 물성
- XLogP
- 6.1
- 극성 표면적
- 89.9 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 723
물리화학적 성질
- 녹는점
- 184 · 184-185 °C(Solvent: Ethanol; Water (1:1.3))
- 끓는 점
- 555.791 · 555.791±29.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.164 · 1.164±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 4.758 · 4.758±0.10(predicted)
화학 및 산업
응용 분야
용도Chenodesoxycholic Acid Diformate 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.
공급사1 곳
南京汉海征程医药科技有限公司15850673134 · [email protected]
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