18-메틸에스트라디올-3-메틸에테르

(17beta)-13-Ethyl-3-methoxygona-1,3,5(10)-trien-17-ol

HCID 66432CAS 3625-82-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC[C@]12CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: CNPGMVAEOUQDBN-SLHNCBLASA-N
분자식: C20H28O2
평균 분자량: 300.4 g/mol
단동위원소 질량: 300.20893013

이름 및 식별자

우선 이름: (17beta)-13-Ethyl-3-methoxygona-1,3,5(10)-trien-17-ol
IUPAC: (8R,9S,13S,14S,17S)-13-ethyl-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
현지명: 18-메틸에스트라디올-3-메틸에테르
영어명: 18-methylestradiol-3-methyl ether
분자식: C20H28O2
분자량: 300.44

이름 및 동의어

18-Methylestradiol-3-methyl ether3625-82-918-ME-3-MEDTXSID801036252Gona-1,3,5(10)-trien-17-ol, 13-ethyl-3-methoxy-, (17beta)-RefChem:392614(17beta)-13-Ethyl-3-methoxygona-1,3,5(10)-trien-17-olDTXCID701520462(8R,9S,13S,14S,17S)-13-ethyl-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol3-methoxy-18-methyl-1,3,5(10)-estratrien-17beta-ol3-Methoxy-18-methyl-1,3,5(10)-estratrien-17b-ol3-Methoxy-13beta-ethyl-1,3,5(10)-gonatrien-17beta-ol; 13-Ethyl-3-methoxygona-1,3,5(10)-trien-17beta-ol; (17beta)-13-Ethyl-3-methoxygona-1,3,5(10)-trien-17-ol

이름 더 보기

18-메틸에스트라디올-3-메틸에테르Reaxys ID: 2056854Reaxys ID: 2218832Reaxys ID: 2218831+--18-Homoestradiol-3-methylether13-ethyl-3-methoxygona-1,3,5(10)-trien-17β-ol13β-Ethyl-3-methoxygona-1,3,5(10)-trien-17β-ol3-Methoxy-18-methyl-1,3,5(10)-estratrien-17β-oldl-3-Methoxy-13β-ethyl-gona-1,3,5(10)-trien-17β-ol

848-01-1SCHEMBL5166260CNPGMVAEOUQDBN-SLHNCBLASA-NDB-24718813-ethyl-3-methoxygona-1,3,5(10)-trien-17beta-ol13-ethyl-3-methoxygona-1,3,5(10)-triene-17beta-ol13beta-ethyl-3-methoxy-gona-1,3,5(10)-trien-17beta-ol(+)-17beta-hydroxy-13beta-ethyl-3-methoxygona-1,3,5(10)-triene

데이터베이스 식별자

CAS: 3625-82-9、848-01-1
PubChem CID: 66432
DTXSID: DTXSID801036252
EC Number: 609-222-8、617-629-7

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 29.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 22
형식 전하: 0
복잡도: 409

물리화학적 성질

녹는점: 126 · 126-130 °C
끓는 점: 441.4 · 441.4±45.0 °C(Predicted)
밀도: 1.089 · 1.089±0.06 g/cm3(Predicted)
증기압: 0.001 Pa · 0.001Pa at 25℃
용해도: soluble in Ethyl Acetate, Methanol, THF
물리적 상태: 기름
산도 계수 (pKa): 15.07 · 15.07±0.40(Predicted)
색상: 빨간색
수용성: 4 mg/L · 4mg/L at 20℃
LogP: 5.24 at · 5.24 at 25℃

안전 및 규제

GHS 분류

GHS ClassificationNot Classified；Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory InformationStatus: Active Update: 01-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/17147

Hazard Classes and CategoriesNot Classified

규제 정보

Regulatory InformationStatus: Active Update: 01-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/17147

화학 및 산업

응용 분야

용도18-methylestradiol-3-methyl ether is an impurity of Gestodene (G368250), an orally active gestogen with progesterone-like profile of activity. Used in combination with estrogen as oral contraceptive.