기본 정보
- CAS
1537866-49-1- 표준 SMILES
CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCO)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12- InChIKey
DQBAHTQWQZRMFH-JDCMAIOWSA-N- 분자식
- C26H46O3
- 평균 분자량
- 406.6 g/mol
- 단동위원소 질량
- 406.34469533
이름 및 식별자
- 우선 이름
- 6alpha-Ethyl-5beta-cholane-3alpha,7alpha,24-triol
- IUPAC
- (3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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
- 영어명
- Obeticholic Acid Impurity 13
- 분자식
- C26H46O3
- 분자량
- 406.64
이름 및 동의어
1537866-49-16alpha-Ethyl-5beta-cholane-3alpha,7alpha,24-triol(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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(3|A,5|A,6|A,7|A)-6-Ethylcholane-3,7,24-triol(3?,5?,6?,7?)-6-Ethylcholane-3,7,24-triolCHEMBL3342081SCHEMBL17773421(3alpha,5beta,6alpha,7alpha)-6-Ethylcholane-3,7,24-triol(3R,5s,6r,7r,10s,13r)-6-ethyl-17-((r)-5-hydroxypentan-2-yl)-10,13-dimethyl-hexadecahydro-1h-cyclopenta[a]phenanthrene-3,7-diolI82316(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-Ethyl-17-((R)-5-hydroxypentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7-diolObeticholic Impurity 13
이름 더 보기
Obeticholic Impurity 10Obeticholic Acid Impurity 10(3α,5β,6α,7α)-6-ethylcholane-3,7,24-triol(3α,5β,6α,7α)-6-Ethylcholane-3,7,24-triolCholane-3,7,24-triol, 6-ethyl-, (3α,5β,6α,7α)-3 alpha 7, alpha -6 alpha-2-hydroxy ethyl cholane
물성
구조 계산 물성
- XLogP
- 5.9
- 극성 표면적
- 60.7 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 578
물리화학적 성질
- 끓는 점
- 527.6 · 527.6±25.0 °C(Predicted)
- 밀도
- 1.047 · 1.047±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 14.82 · 14.82±0.70(Predicted)
화학 및 산업
응용 분야
용도(3α,5β,6α,7α)-6-Ethylcholane-3,7,24-triol is an impurity of obeticholic acid(E899810). Obeticholic acid is a semi-synthetic acid analogue used as a drug in the treatment of primary biliary cholangitis, and under development for several other liver related diseases.
공급사37 곳
济南百隆化学有限公司[email protected] · [email protected]
上海科骊科生物技术有限公司021-34975789 18721102763 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
廊坊市恒福源医药科技有限公司0316-2883537 19333636468 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
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