N-[(3a,5b,7a)-3,7-Dihydroxy-24-oxocholan-24-yl]-glycine Ethyl Ester
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기본 정보
- CAS
70779-05-4- 표준 SMILES
CCOC(=O)CNC(=O)CC[C@@H](C)[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
NWOAKEWURXDEEX-QVRKFBGTSA-N- 분자식
- C28H47NO5
- 평균 분자량
- 477.7 g/mol
- 단동위원소 질량
- 477.3454236
이름 및 식별자
- 우선 이름
- N-[(3a,5b,7a)-3,7-Dihydroxy-24-oxocholan-24-yl]-glycine Ethyl Ester
- IUPAC
- ethyl 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
- 영어명
- ethyl glycochenodeoxycholate
- 분자식
- C28H47NO5
- 분자량
- 477.68
이름 및 동의어
70779-05-4N-[(3a,5b,7a)-3,7-Dihydroxy-24-oxocholan-24-yl]-glycine Ethyl EsterN-[(3Alpha,5Beta,7Alpha)-3,7-Dihydroxy-24-oxocholan-24-yl]-glycine Ethyl EsterCholane Glycine Deriv.; Ethyl 2-((R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)acetateGlycocholic Acid Impurity 15I82605ethyl ((R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycinateEthyl ((R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycinate (Bile acid impurity)CholicAcidImpurity33ethyl glycochenodeoxycholateGlycochenodeoxycholic Acid Ethyl EsterN-[(3α,5β,7α)-3,7-Dihydroxy-24-oxocholan-24-yl]-glycine Ethyl Ester
이름 더 보기
Glycine, N-[(3α,5β,7α)-3,7-dihydroxy-24-oxocholan-24-yl]-, ethyl ester (9CI)
물성
구조 계산 물성보충 중
- XLogP
- 5
- 극성 표면적
- 95.9 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 757
물리화학적 성질
- 끓는 점
- 619.5 · 619.5±35.0 °C(Predicted)
- 밀도
- 1.114 · 1.114±0.06 g/cm3(Predicted)
- 용해도
- soluble in DCM, Methanol
- 산도 계수 (pKa)
- 14.61 · 14.61±0.46(Predicted)
- 물리적 상태
- 고체
- 색상
- 회백색
화학 및 산업
응용 분야
용도N-[(3α,5β,7α)-3,7-Dihydroxy-24-oxocholan-24-yl]-glycine Ethyl Ester is an intermediate in the synthesis of Glycochenodeoxycholic Acid-3-O-β-glucuronide Disodium Salt (G641275). Glycochenodeoxycholic Acid-3-O-β-glucuronide Disodium Salt is a glucuronide derivative of the bile salt glycochenodeoxycholic acid (G641255). Glycochenodeoxycholic Acid Sodium Salt is a bile salt formed in the liver from chenodeoxycholate and glycine. It acts as a detergent to solubilize fats for absorption and is itself absorbed. It is a cholagogue and choleretic.
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