기본 정보
- CAS
566-65-4- 표준 SMILES
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
XMRPGKVKISIQBV-BJMCWZGWSA-N- 분자식
- C21H32O2
- 평균 분자량
- 316.5 g/mol
- 단동위원소 질량
- 316.24023026
이름 및 식별자
- 우선 이름
- 5alpha-Dihydroprogesterone
- IUPAC
- (5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
- 영어명
- 5α-Pregnane-3,20-dione
- 분자식
- C21H32O2
- 분자량
- 316.48
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
566-65-4- PubChem CID
- 92810
- DTXSID
DTXSID301017277- ChEMBL
CHEMBL407717- ChEBI
CHEBI:28952- UNII
- 98G4S1OH0Z
- EC Number
- 209-297-3
- Nikkaji
- J6.519F
물성
구조 계산 물성
- XLogP
- 4.4
- 극성 표면적
- 34.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 538
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 200 °C · 200 °C
- 끓는 점
- 429.2 · 429.2±38.0 °C(Predicted)
- 밀도
- 1.048 · 1.048±0.06 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- InChI
- InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14,16-,17+,18-,19-,20-,21+/m0/s1
- InChIKey
- XMRPGKVKISIQBV-CVHNGYJVSA-N
- SMILES
- C1(=O)CC2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)[C@@H](C(=O)C)CC3)CC2
- NIST
- 3 · 3,20-Allopregnanedione(566-65-4)
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal];H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation];H351 (50%): Suspected of causing cancer [Warning Carcinogenicity];H361 (50%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity];H361fd (50%): Suspected of damaging fertility; Suspected of damaging the unborn child [Warning Reproductive toxicity]
P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.;There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
안전 데이터
- wgk
- 3
- rtecs
- TU4157150
- HS 번호
- 2937.29.9095
화학 및 산업
약리 정보
Metabolite Pathways
11-beta-hydroxylase deficiency (CYP11B1);17-alpha-hydroxylase deficiency (CYP17);21-hydroxylase deficiency (CYP21);3-Beta-Hydroxysteroid Dehydrogenase Deficiency;Adrenal Hyperplasia Type 3 or Congenital Adrenal Hyperplasia due to 21-hydroxylase Deficiency;Adrenal Hyperplasia Type 5 or Congenital Adrenal Hyperplasia due to 17 Alpha-hydroxylase Deficiency;Apparent mineralocorticoid excess syndrome;Congenital Lipoid Adrenal Hyperplasia (CLAH) or Lipoid CAH;Corticosterone methyl oxidase I deficiency (CMO I);Corticosterone methyl oxidase II deficiency - CMO II;Total 11 pathways, visit the HMDB page for details
응용 분야
용도(5α)-Pregnane-3,20-dione exerts neuroprotective effects in chronic autoimmune encephalomyelitis (EAE). The neuroactivity of the steroid acts as a therapeutic agent for multiple sclerosis.
상·하류 제품 정보
상류 원료
하류 제품
공급사100 곳
추가 설명
정의ChEBI: 5alpha-pregnane-3,20-dione is a C21-steroid hormone that is 5alpha-pregnane substituted by oxo groups at positions 3 and 20. It is a metabolite of progestrone. It has a role as a human metabolite and a progestogen. It is a 20-oxo steroid, a C21-steroid hormone and a 3-oxo-5alpha-steroid. It is functionally related to a progesterone. It derives from a hydride of a 5alpha-pregnane.
관련 반응
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