기본 정보
- CAS
6156-99-6- 표준 SMILES
CC(C)[C@@H]1CN([C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C(C)N(C)C)CC[C@@H]43)C2=O)C1=O- InChIKey
MHFGHEARXPBTQH-PTKYFECBSA-N- 분자식
- C29H48N2O2
- 평균 분자량
- 456.7 g/mol
- 단동위원소 질량
- 456.37157878
개요
2-Azetidinone, 1-(20-alpha-(dimethylamino)-4-oxo-5-alpha-pregnan-3-beta-yl)-3-isopropyl-, (3R)- has been reported in Pachysandra terminalis with data available.
이름 및 식별자
- 우선 이름
- 2-Azetidinone, 1-(20-alpha-(dimethylamino)-4-oxo-5-alpha-pregnan-3-beta-yl)-3-isopropyl-, (3R)-
- IUPAC
- (3R)-1-[(3S,5R,8S,9S,10R,13S,14S,17R)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one
- 영어명
- (3R)-1-[(20S)-20-(Dimethylamino)-4-oxo-5α-pregnan-3β-yl]-3-isopropylazetidin-2-one
- 분자식
- C29H48N2O2
- 분자량
- 456.72
이름 및 동의어
2-Azetidinone, 1-(20-alpha-(dimethylamino)-4-oxo-5-alpha-pregnan-3-beta-yl)-3-isopropyl-, (3R)-(3R)-1-[(3S,5R,8S,9S,10R,13S,14S,17R)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one(3R)-1-((3S,5R,8S,9S,10R,13S,14S,17R)-17-(1-(dimethylamino)ethyl)-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta(a)phenanthren-3-yl)-3-propan-2-ylazetidin-2-oneRefChem:1062284Pachystermine A6156-99-6DTXSID00977142NS0009428320-(Dimethylamino)-3-[2-oxo-3-(propan-2-yl)azetidin-1-yl]pregnan-4-one20-(Dimethylamino)-3beta-[(3R)-2-oxo-3-(propan-2-yl)azetidin-1-yl]-5alpha,17alpha-pregnan-4-one20α-dimethylamino-3β-(3'-isopropylidene)-lactam-5α-pregn-4-one(3R)-1-[(20S)-20-(Dimethylamino)-4-oxo-5α-pregnan-3β-yl]-3-isopropylazetidin-2-one
이름 더 보기
2-Azetidinone, 1-[(3β,5α,20S)-20-(dimethylamino)-4-oxopregnan-3-yl]-3-(1-methylethyl)-, (3R)-
물성
구조 계산 물성
- XLogP
- 6.1
- 극성 표면적
- 40.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 807
물리화학적 성질
- 녹는점
- 220 · 220-4°C
- 끓는 점
- 560.7 · 560.7±25.0 °C(Predicted)
- 밀도
- 1.06 · 1.060±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 9.6 · 9.60±0.50(Predicted)
화학 및 산업
응용 분야
개요This alkaloid is the major base found in Pachysandra terminalis Sieb. et Zucco Like the other alkaloids present in this plant, it contains the pregnane skeleton. It is dextrorotatory with [α]D + 24° (CHCI 3). It has two keto groups in the molecule, one being present in a four-membered ring. Reduction with NaBH4 furnishes Pachystermine B (q.v.). The structure has been confirmed by the partial synthesis of the alkaloid.
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