6-epi-Obeticholic Acid
기본 정보
- CAS
915038-27-6- 표준 SMILES
CC[C@@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12- InChIKey
ZXERDUOLZKYMJM-XHCXGMTMSA-N- 분자식
- C26H44O4
- 평균 분자량
- 420.6 g/mol
- 단동위원소 질량
- 420.32395988
이름 및 식별자
- 우선 이름
- 6-epi-Obeticholic Acid
- IUPAC
- (4R)-4-[(3R,5S,6S,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]pentanoic acid
- 영어명
- Obeticholic Acid Impurity 2
- 분자식
- C26H44O4
- 분자량
- 420.63
이름 및 동의어
915038-27-66-epi-Obeticholic AcidObeticholic acid IObeticholic acid Impurity 03GZ4XQ0OBZ4UNII-GZ4XQ0OBZ4Obeticholic Acid Impurity 2(4R)-4-[(3R,5S,6S,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]pentanoic acid(3alpha,5beta,6beta,7alpha)-6-Ethyl-3,7-dihydroxycholan-24-oic acidCholan-24-oic acid, 6-ethyl-3,7-dihydroxy-, (3alpha,5beta,6beta,7alpha)-6-epi-ObeticholicAcid(3|A,5|A,6|A,7|A)-6-Ethyl-3,7-dihydroxycholan-24-oic acid
이름 더 보기
Obeticholic Impurity 2Obeticholic Acid 6-EpimerObeticholic Acid impurity 06Cholan-24-oic acid, 6-ethyl-3,7-dihydroxy-, (3α,5β,6β,7α)-Obeticholic Acid Impurity 5/6-epi-Obeticholic Acid/(3α,5β,6β,7α)-6-Ethyl-3,7-dihydroxycholan-24-oic Acid(R)-4-((3R,5S,6S,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
SCHEMBL2294072FE171597E80532(3a,5b,6b,7a)-6-Ethyl-3,7-dihydroxycholan-24-oic acid(3.ALPHA.,5.BETA.,6.BETA.,7.ALPHA.)-6-ETHYL-3,7-DIHYDROXYCHOLAN-24-OIC ACID6-epi-Obeticholic Acid; (R)-4-((3R,5S,6S,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acidCHOLAN-24-OIC ACID, 6-ETHYL-3,7-DIHYDROXY-, (3.ALPHA.,5.BETA.,6.BETA.,7.ALPHA.)-
데이터베이스 식별자
- CAS
915038-27-6- PubChem CID
- 67352348
- UNII
- GZ4XQ0OBZ4
물성
구조 계산 물성
- XLogP
- 5.7
- 극성 표면적
- 77.8 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 649
물리화학적 성질
- 끓는 점
- 562.9 · 562.9±25.0 °C(Predicted)
- 밀도
- 1.091 · 1.091±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.76 · 4.76±0.10(Predicted)
화학 및 산업
응용 분야
용도6-epi-Obeticholic Acid is obtained from Nutriacholic Acid Methyl Ester (N925555) which is the methyl ester of Nutriacholic Acid (N925550), a derivative of Lithocholic Acid (L469180). The Lithocholic Acid (L469180) is a cholic acid derivative as TGR5 modulator. Impurity in the synthesis of Obeticholic Acid (E899810).
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