methyl (4R)-4-((1S,2S,4R,5R,7R,10R,11S,14R,15R,18S)-7-ethoxycarbonyloxy-10,14-dimethyl-3-oxapentacyclo(9.7.0.02,4.05,10.014,18)octadecan-15-yl)pentanoate
기본 정보
- CAS
125112-76-7- 표준 SMILES
CCOC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)[C@H]1O[C@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]12- InChIKey
DBZNZRUONUWHJV-SZUXHNFMSA-N- 분자식
- C28H44O6
- 평균 분자량
- 476.6 g/mol
- 단동위원소 질량
- 476.31378912
이름 및 식별자
- 우선 이름
- methyl (4R)-4-((1S,2S,4R,5R,7R,10R,11S,14R,15R,18S)-7-ethoxycarbonyloxy-10,14-dimethyl-3-oxapentacyclo(9.7.0.02,4.05,10.014,18)octadecan-15-yl)pentanoate
- IUPAC
- methyl (4R)-4-[(1S,2S,4R,5R,7R,10R,11S,14R,15R,18S)-7-ethoxycarbonyloxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]pentanoate
- 영어명
- (3α,5β,6α,7α)-6,7-Epoxy-3-[(ethoxycarbonyl)oxy]cholan-24-oic Acid Methyl Ester
- 분자식
- C28H44O6
- 분자량
- 476.65
이름 및 동의어
125112-76-7Methyl (4R)-4-[(1S,2S,4R,5R,7R,10R,11S,14R,15R,18S)-7-ethoxycarbonyloxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]pentanoatemethyl (4R)-4-((1S,2S,4R,5R,7R,10R,11S,14R,15R,18S)-7-ethoxycarbonyloxy-10,14-dimethyl-3-oxapentacyclo(9.7.0.02,4.05,10.014,18)octadecan-15-yl)pentanoateRefChem:812362995-847-4(3a,5b,6a,7a)-6,7-Epoxy-3-[(ethoxycarbonyl)oxy]cholan-24-oic Acid Methyl Ester6,7-Epoxy-1H-cyclopenta[a]phenanthrene, Cholan-24-oic Acid Deriv.DB-222872(3alpha,5beta,6alpha,7alpha)-6,7-Epoxy-3-[(ethoxycarbonyl)oxy]cholan-24-oic Acid Methyl EsterDBZNZRUONUWHJV-SZUXHNFMSA-N(3α,5β,6α,7α)-6,7-Epoxy-3-[(ethoxycarbonyl)oxy]cholan-24-oic Acid Methyl Ester"(3α,5β,6a,7a)-6,7-Epoxy-3-[(ethoxycarbonyl)oxy]cholan-24-oic Acid Methyl Ester"
이름 더 보기
Cholan-24-oic acid, 6,7-epoxy-3-[(ethoxycarbonyl)oxy]-, methyl ester, (3α,5β,6α,7α)- (9CI)(3α,5β,6α,7α)-6,7-Epoxy-3-[(ethoxycarbonyl)oxy]cholan-24-oic acid methyl ester, CAS 125112-76-7
물성
구조 계산 물성
- XLogP
- 6.6
- 극성 표면적
- 74.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 798
물리화학적 성질
- 용해도
- 디클로로메탄 또는 에틸 아세테이트에 용해됨
- 물리적 상태
- 고체
- 색상
- 옅은 노랑
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, 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%)
화학 및 산업
응용 분야
용도(3α,5β,6α,7α)-6,7-Epoxy-3-[(ethoxycarbonyl)oxy]cholan-24-oic Acid Methyl Ester is an intermediate in the synthesis of α-Muricholic Acid (M732750), an bile acid metabolite found in urine.
관련 반응
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