기본 정보
- 표준 SMILES
C/C=C1\C(=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
RDCBMNFSJFALPG-IVDGZAPRSA-N- 분자식
- C26H40O4
- 평균 분자량
- 416.6 g/mol
이름 및 식별자
- 우선 이름
- (R)-4-((3R,5R,8S,9S,10R,13R,14S,17R,Z)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
- IUPAC
- (4R)-4-[(3R,5R,6Z,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
이름 및 동의어
1516887-34-51516887-33-4(3?,?5?)?-6-Eethylidene-?3-?hydroxy-?7-?oxocholan-?24-?oic Acid(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R,Z)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acidSCHEMBL19894420RDCBMNFSJFALPG-IVDGZAPRSA-N(Z)-Obeticholic Acid Impurity 29(3|A,5|A,Z)-6-Ethylidene-3-hydroxy-7-oxocholan-24-oic acidZ-3alpha-hydroxy-6-ethylidene-7-keto-5beta-cholan-24-oic acid(E)-3I+/--hydroxy-6-ethylidene-7-keto-5I(2)-cholan-24-oic acid
데이터베이스 식별자
- CAS
1516887-33-4- PubChem CID
- 86706181
- EC Number
- 811-949-2
물성
구조 계산 물성
- XLogP
- 5.3
- 극성 표면적
- 74.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 741
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P301+P317, P304+P340, P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
관련 반응
15건
연결된 노트
불러오는 중…