기본 정보
- CAS
36450-02-9- 표준 SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C- InChIKey
IWNCBADONFSAAW-NFVQQQKOSA-N- 분자식
- C29H48O2
- 평균 분자량
- 428.7 g/mol
- 단동위원소 질량
- 428.36543077
개요
6beta-hydroxystigmast-4-en-3-one is a steroid. It has a role as a metabolite. It derives from a hydride of a stigmastane.
이름 및 식별자
- 우선 이름
- 6beta-Hydroxystigmast-4-en-3-one
- IUPAC
- (6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
- 영어명
- 6-Hydroxystigmast-4-en-3-one
- 분자식
- C29H48O2
- 분자량
- 428.69
이름 및 동의어
6beta-Hydroxystigmast-4-en-3-one36450-02-9(6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one(6R,8S,9S,10R,13R,14S,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-oneRefChem:1053706b-Hydroxystigmast-4-en-3-oneStigmast-4-en-6|A-ol-3-onestigmast-4-en-6beta-ol-3-one6I(2)-Hydroxystigmast-4-en-3-oneStigmast-4-en-6-ol-3-oneorb1683386SCHEMBL28494566
이름 더 보기
6β-Hydroxystigmast-4-en-3-one6-Hydroxystigmast-4-en-3-one6-Hydroxystigmast-4-en-3-oneen-3-oneStigmast-4-en-3-one, 6-hydroxy-, (6β)-
CHEBI:693216|A-Hydroxystigmast-4-en-3-oneDTXSID401307514Stigmast-4-ene-6.beta.-ol-3-oneTN3172AKOS040761207FS-9809CS-0023171
데이터베이스 식별자
- CAS
36450-02-9- PubChem CID
- 9823926
- DTXSID
DTXSID401307514- ChEBI
CHEBI:69321- Nikkaji
- J588.674K
물성
구조 계산 물성
- XLogP
- 8
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 708
물리화학적 성질
- 녹는점
- 192 · 192-194 °C(Solv: acetone (67-64-1))
- 끓는 점
- 537.4 · 537.4±29.0 °C(Predicted)
- 밀도
- 1.01 · 1.01±0.1 g/cm3(Predicted)
- 용해도
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- 물리적 상태
- Cryst.
- 산도 계수 (pKa)
- 14.04 · 14.04±0.70(Predicted)
화학 및 산업
공급사39 곳
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