12alpha-Hydroxy-3-oxo-5beta-cholan-24-oic Acid

HCID 160738

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 4185-01-7
표준 SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: WMUMZOAFCDOTRW-OVEHVULHSA-N
분자식: C24H38O4
평균 분자량: 390.6 g/mol
단동위원소 질량: 390.27700969

이름 및 식별자

우선 이름: 12alpha-Hydroxy-3-oxo-5beta-cholan-24-oic Acid
IUPAC: (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
영어명: 12-ALPHA-HYDROXY-3-OXO-5-BETA-CHOLANOICACID
분자식: C24H38O4
분자량: 390.56

이름 및 동의어

3-oxodeoxycholic acid12alpha-Hydroxy-3-oxo-5beta-cholan-24-oic AcidCCRIS 3989ID36RLU01B(5beta,12alpha)-12-hydroxy-3-oxocholan-24-oic acidUNII-ID36RLU01B3-Oxo-12alpha-hydroxy-5beta-cholanoic Acid(4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acidCHEBI:8810412a-Hydroxy-3-oxo-5b-cholanoate12a-Hydroxy-3-oxo-5b-cholanoic acid12a-Hydroxy-3-oxo-5b-cholan-24-Oate

이름 더 보기

(R)-4-((5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid5β-CHOLANIC ACID-12α-OL-3-ONEUrsodeoxycholic Acid Impurity 163-Oxodeoxycholic Acid (Standard)3-Oxo-12α-hydroxy-5β-cholanoic Acid3-keto-12α-hydroxy-5β-cholan-24-oic acid(5β,12α)-12-Hydroxy-3-oxocholan-24-oic acid12-ALPHA-HYDROXY-3-OXO-5-BETA-CHOLANOICACIDCholan-24-oic acid, 12-hydroxy-3-oxo-, (5β,12α)-

12alpha-Hydroxy-3-oxo-5beta-cholanoate12a-Hydroxy-3-keto-5b-cholan-24-Oate12a-Hydroxy-3-oxo-5b-cholan-24-Oic acid12a-Hydroxy-3-keto-5b-cholan-24-Oic acid(5b,12a)-12-Hydroxy-3-oxocholan-24-Oate12alpha-Hydroxy-3-keto-5beta-cholan-24-Oate(5b,12a)-12-Hydroxy-3-oxocholan-24-Oic acid3-OXO-12.ALPHA.-HYDROXYCHOLAN-24-OIC ACID

데이터베이스 식별자

CAS: 4185-01-7
PubChem CID: 160738
ChEBI: CHEBI:88104
UNII: ID36RLU01B
Nikkaji: J324.809G

물성

구조 계산 물성

XLogP: 4.5
극성 표면적: 74.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 28
형식 전하: 0
복잡도: 645

물리화학적 성질

녹는점: 105 °C · >105°C (dec.)
끓는 점: 545.9 · 545.9±35.0 °C(Predicted)
밀도: 1.124 · 1.124±0.06 g/cm3(Predicted)
저장 조건: -20 °C · -20°C Freezer, Under inert atmosphere
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 4.76 · 4.76±0.10(Predicted)
색상: 흰색에서 황백색까지
InChIKey: WMUMZOAFCDOTRW-COERZIJBNA-N
SMILES: [C@@]12([H])CC[C@]3([H])CC(=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@H](CC[C@@]21[H])[C@H](C)CCC(=O)O |&1:0,4,11,13,16,18,20,23,25,r|

안전 및 규제

안전 데이터

wgk: WGK 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3-Oxo-12a-hydroxy-5β-cholanoic Acid is a keto bile acid derivative.

상·하류 제품 정보

하류 제품

5베타-콜린산-3베타,12알파디올

공급사25 곳

艾吉析科技（上海）有限公司17717235263 · [email protected]

上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

上海维亦特生物科技有限公司15317051735 · [email protected]

TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]

추가 설명

정의ChEBI: A 3-oxo steroid that is 7-deoxycholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone.

화합물 노트

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