기본 정보
- CAS
152-58-9- 표준 SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO- InChIKey
WHBHBVVOGNECLV-OBQKJFGGSA-N- 분자식
- C21H30O4
- 평균 분자량
- 346.5 g/mol
- 단동위원소 질량
- 346.21440944
개요
11-deoxycortisol is a deoxycortisol that is cortisol in which the hydroxy group at position 11 has been replaced by a hydrogen. It has a role as a mouse metabolite and a human metabolite. It is a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone, a deoxycortisol and a glucocorticoid.
이름 및 식별자
- 우선 이름
- 11-Deoxycortisol
- IUPAC
- (8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
- 현지명
- 라이히슈타인 물질 S
- 영어명
- CORTEXOLONE
- 분자식
- C21H30O4
- 분자량
- 346.46
이름 및 동의어
CORTODOXONE11-Deoxycortisol152-58-9Reichstein's substance S11-Deoxyhydrocortisone17,21-DihydroxyprogesteroneCortisol, 11-deoxy-11-Deoxy-17-hydroxycorticosterone11-deoxycortisone11-Desoxyhydrocortisone17alpha-Hydroxycortexone17-Hydroxy-11-deoxycorticosterone
이름 더 보기
라이히슈타인물질S코르텍솔론Deoxycortisol11-DESOXYCORTISOL4-Pregnene-17a,21-diol-3,20-dione
Pregn-4-ene-3,20-dione, 17,21-dihydroxy-11-DesoxycortisoneSK&F 305011-Desoxy-17-hydroxycorticosteroneNSC-1831711 Deoxycortisol17-alpha-HydroxycortexoneDTXSID8045642
데이터베이스 식별자
- CAS
152-58-9- PubChem CID
- 440707
- DTXSID
DTXSID8045642- ChEMBL
CHEMBL253144- ChEBI
CHEBI:28324- UNII
- WDT5SLP0HQ
- EC Number
- 205-805-2
- Nikkaji
- J5.867J
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 74.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 652
실험 및 물리화학적 성질
LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
SpringerMaterials PropertiesChemical shift
LogP3.08
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point215 °C
Physical DescriptionSolid
Collision Cross Section
187.4 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
187.7 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
187.2 Ų [M+H]+
211.4 Ų [M+Na]+
물리화학적 성질
- 녹는점
- 205 · 205-208 °C
- 끓는 점
- 401.19 °C · 401.19°C (rough estimate)
- 밀도
- 1.22 · 1.22±0.1 g/cm3 (20 ºC 760 Torr)
- 굴절률
- 120 ° · 120 ° (C=1, Dioxane)
- 인화점
- 9 ℃ · 9℃
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 디옥산(약간 용해됨, 가열, 초음파 처리), DMSO(약간 용해됨), 메탄올(약간 용해됨, 가열)
- 산도 계수 (pKa)
- 12 · 12+-.0.60(Predicted)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- 수용성
- 44.08 mg/L · 44.08mg/L(37 ºC)
- Merck
- 14 · 14,2932
- 주요 응용
- 진단 검사 제조혈액학조직학
- InChI
- InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
- InChIKey
- WHBHBVVOGNECLV-OBQKJFGGSA-N
- SMILES
- C1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)[C@@](O)(C(=O)CO)CC3)CC2
화학적 성질
Crystalline Solid
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
안전 데이터
- wgk
- 3
- rtecs
- TU5011500
- ridadr
- UN1230 - class 3 - PG 2 - Methanol, solution
- 독성
- mouse,LD50,intravenous,100mg/kg (100mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04684,
- HS 번호
- 2937.23.5050
- risk_code
- 11-23/24/25-39/23/24/25
- hazard_code
- F,T
- safety_code
- 24/25-22-45-36/37-16-7
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Metabolism/Metabolites17Beta-21-dihydroxyprogesterone is a known human metabolite of 17alpha-hydroxy-progesterone.
Tissue LocationsAll Tissues
Cellular LocationsCytoplasm
Metabolite Pathways11-beta-hydroxylase deficiency (CYP11B1)
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