기본 정보
- CAS
145-13-1- 표준 SMILES
CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C- InChIKey
ORNBQBCIOKFOEO-UHFFFAOYSA-N- 분자식
- C21H32O2
- 평균 분자량
- 316.5 g/mol
- 단동위원소 질량
- 316.24023026
이름 및 식별자
- 우선 이름
- Pregn-5-en-20-one, 3beta-hydroxy-
- IUPAC
- 1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
- 영어명
- Pregnenolone
- 분자식
- C21H32O2
- 분자량
- 316.48
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
145-13-1- PubChem CID
- 1027
물성
구조 계산 물성
- XLogP
- 4.2
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 550
물리화학적 성질
- 녹는점
- 188 · 188-190 °C
- 끓는 점
- 395.89 °C · 395.89°C (rough estimate)
- 밀도
- 1.0382 · 1.0382 (rough estimate)
- 증기압
- 0 · 0-0Pa at 20-25℃
- 굴절률
- 1.5344 · 1.5344 (estimate)
- 인화점
- 9 ℃ · 9℃
- 저장 조건
- Refrigerator
- 용해도
- 10 mg/mL, · 에탄올: 용해성10mg/mL, 투명, 무색 내지 희미한 노란색
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 15 · 15.00±0.70(Predicted)
- 색상
- 흰색에서 황백색까지
- 수용성
- 41 mg/L · 41mg/L(상온)
- Merck
- 7733 · 7733
- BRN
- 2059026 · 2059026
- 주요 응용
- 임상 시험임상 시험
- 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/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
- InChIKey
- ORNBQBCIOKFOEO-QGVNFLHTSA-N
- SMILES
- O[C@H]1CC[C@@]2([C@@H]3[C@H]([C@H]4[C@@]([C@H](CC4)C(=O)C)(CC3)C)CC=C2C1)C
- LogP
- 4.4 at · 4.4 at 20℃
- NIST
- Pregnenolone(145-13-1)
화학적 성질
white to off-white powder
안전 및 규제
안전 데이터
- wgk
- 3
- rtecs
- TU5560700
- ridadr
- UN 1648 3 / PGII
- HS 번호
- 29372900
- safety_code
- 22-24/25
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
응용 분야
개요Pregnenolone serves as the common precursor in the formation of the adrenocorticoids and other steroid hormones. This C21 steroid is converted via enzymatic oxidations and isomerization of the double bond to a number of physiologically active C21 steroids, including the female sex hormone progesterone and the adrenocorticoids hydrocortisone (cortisol), corticosterone, and aldosterone. Oxidative cleavage of the two-carbon side chain of pregnenolone and subsequent enzymatic oxidations and isomerization lead to C19 steroids, including the androgens testosterone and dihydrotestosterone. The final group of steroids, the C18 female sex hormones, are derived from oxidative aromatization of the A ring of androgens to produce estrogens.
용도Pregnenolone is a steroid hormone involved in the steroidogenesis of progesterone, mineralocorticoids, glucocorticoids, androgens, and estrogens. As such it is a prohormone. Pregnenolone is a GABAA an tagonist and increases neurogenesis in the hippocampus. It is a modulator of cytochrome P 450-3A
일반 설명Pregnenolone is an endogenous steroid hormone involved in the biological synthesis of other hormones. Pregnenolone is monitored as an ancillary test for congenital adrenal hyperplasia (CAH), particularly in situations where diagnosis of 21-hydroxylase and 11-hydroxylase deficiency has been ruled out. This Certified Spiking Solution is suitable for use in LC-MS/MS testing methods as a starting material in the preparation of calibrators, controls and linearity standards.
상·하류 제품 정보
상류 원료
하류 제품
공급사100 곳
추가 설명
정의ChEBI: A 20-oxo steroid that is pregn-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 20.
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