기본 정보
- CAS
2097-89-4- 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]3C[C@H](OC=O)[C@]12C- InChIKey
OHJFKWAMNYLNEV-OCCHXLOTSA-N- 분자식
- C27H40O8
- 평균 분자량
- 492.6 g/mol
- 단동위원소 질량
- 492.27231823
이름 및 식별자
- 우선 이름
- (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triformyloxy-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,12S,13R,14S,17R)-3,7,12-triformyloxy-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
- 영어명
- (3alpha,5beta,7alpha,12alpha)-3,7,12-Tris(formyloxy)cholan-24-oic acid
- 분자식
- C27H40O8
- 분자량
- 492.6
이름 및 동의어
2097-89-4(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triformyloxy-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 acidCholan-24-oic acid, 3,7,12-tris(formyloxy)-, (3alpha,5beta,7alpha,12alpha)-SCHEMBL7879980DB-2469733a,7a,12a-triformyloxy-5b-cholan-24-oic acid(3Alpha,5beta,7alpha,12alpha)-3,7,12-tris(formyloxy)cholan-24-oic acidTri-O-formylcholic AcidOHJFKWAMNYLNEV-OCCHXLOTSA-N3a,7a,12a-tri(forMyloxy)-5b-cholanic acid3α,7α,12α-tri(formyloxy)-5β-cholan-24-oic acid(3α,5β,7α,12α)-3,7,12-Tris(forMyloxy)cholan-24-oic acid
이름 더 보기
Cholan-24-oic acid, 3,7,12-tris(formyloxy)-, (3α,5β,7α,12α)-(4R)-4-((3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(formyloxy)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
물성
구조 계산 물성
- XLogP
- 5.3
- 극성 표면적
- 116 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 815
물리화학적 성질
- 녹는점
- 201 · 201-203 °C
- 끓는 점
- 593.7 · 593.7±50.0 °C(Predicted)
- 밀도
- 1.21 · 1.21
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 4.76 · 4.76±0.10(Predicted)
화학 및 산업
응용 분야
용도Tri-O-formylcholic Acid is an intermediate used in the synthesis of 3α,7α,12α-Trihydroxycoprostanic Acid-d3 (T795157), which is a labelled analogue of 3α,7α,12α-Trihydroxycoprostanic Acid (T795155), 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,12α-Trihydroxycoprostanic Acid.
공급사8 곳
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河北药成医药科技有限责任公司19903117510 19903117580 · [email protected]
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