기본 정보
- CAS
81968-78-7- 표준 SMILES
CC(=O)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
QTVNPWWLYMFLEI-UIALTGQGSA-N- 분자식
- C21H30O2
- 평균 분자량
- 314.5 g/mol
- 단동위원소 질량
- 314.2245802
개요
equilin precursor in horse fetal gonad; RN given refers to (3beta)-isomer; structure given in first source
이름 및 식별자
- 우선 이름
- 3-Hydroxy-5,7-pregnadien-20-one
- IUPAC
- 1-[(3S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
- 현지명
- 3-하이드록시-5,7-프레그나디엔-20-온
- 영어명
- 3-hydroxy-5,7-pregnadien-20-one
- 분자식
- C21H30O2
- 분자량
- 314.46
이름 및 동의어
3-Hydroxy-5,7-pregnadien-20-one81968-78-73 beta-hydroxy-5,7-pregnadien-20-onePregna-5,7-dien-20-one, 3-hydroxy-, (3beta)-RefChem:941797,8-Dehydro Pregnenolone1158830-87-53beta-Hydroxy-5,7-pregnadien-20-one1-[(3S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone(3beta,9beta)-3-Hydroxy-pregna-5,7-dien-20-one;QTVNPWWLYMFLEI-UIALTGQGSA-NNSC 226135
이름 더 보기
3-하이드록시-5,7-프레그나디엔-20-온3-hydroxy-5,7-pregnadiene-20-onePregna-5,7-dien-20-one, 3-hydroxy-, (3β)-1-[(3S,9R,10R,13R,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanon1-[(3S,9R,10R,13R,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
3beta-hydroxypregna-5,7-diene-20-oneorb3237530SCHEMBL18943243b-hydroxypregna-5,7-diene-20-oneMFCD315624063beta-hydroxypregna-5,7-dien-20-oneFD209401-[(3S,9S,10R,13S,14R,17S)-3-Hydroxy-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
데이터베이스 식별자
- CAS
81968-78-7- PubChem CID
- 99475
- Nikkaji
- J2.119.789K
물성
구조 계산 물성
- XLogP
- 3.5
- 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
- 601
물리화학적 성질
- 녹는점
- 232 · 232-234 °C (decomp)
- 끓는 점
- 461.1 · 461.1±45.0 °C(Predicted)
- 밀도
- 1.11 · 1.11±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 14.88 · 14.88±0.70(Predicted)
화학 및 산업
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상류 원료
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