10-Ethyl-11-hydroxy-13-methyl-3-(4-methyl-5-oxooxolan-2-yl)-15-oxa-4-azatetracyclo[7.6.1.01,12.04,16]hexadec-9(16)-en-14-one
기본 정보
- CAS
20675-62-1- 표준 SMILES
CCC1C2=C3N(CCCC2)C(C2CC(C)C(=O)O2)CC32OC(=O)C(C)C2C1O- InChIKey
AQNPGXKKPJKNFG-UHFFFAOYSA-N- 분자식
- C22H31NO5
- 평균 분자량
- 389.5 g/mol
이름 및 식별자
- 우선 이름
- 10-Ethyl-11-hydroxy-13-methyl-3-(4-methyl-5-oxooxolan-2-yl)-15-oxa-4-azatetracyclo[7.6.1.01,12.04,16]hexadec-9(16)-en-14-one
- IUPAC
- 10-ethyl-11-hydroxy-13-methyl-3-(4-methyl-5-oxooxolan-2-yl)-15-oxa-4-azatetracyclo[7.6.1.01,12.04,16]hexadec-9(16)-en-14-one
- 영어명
- (3S,12aS)-5α-Ethyl-3,3aα,4,5,6,7,8,9,11,12-decahydro-4β-hydroxy-3-methyl-11α-[(2S,4S)-tetrahydro-4-methyl-5-oxofuran-2-yl]-2H-furo[3,2-i]pyrrolo[3,2,1-jk][1]benzazepin-2-one
- 분자식
- C22H31NO5
- 분자량
- 389.49
이름 및 동의어
Oxotuberostemonine(3S,12aS)-5α-Ethyl-3,3aα,4,5,6,7,8,9,11,12-decahydro-4β-hydroxy-3-methyl-11α-[(2S,4S)-tetrahydro-4-methyl-5-oxofuran-2-yl]-2H-furo[3,2-i]pyrrolo[3,2,1-jk][1]benzazepin-2-one2H-Furo[3,2-i]pyrrolo[3,2,1-jk][1]benzazepin-2-one, 5-ethyl-3,3a,4,5,6,7,8,9,11,12-decahydro-4-hydroxy-3-methyl-11-[(2S,4S)-tetrahydro-4-methyl-5-oxo-2-furanyl]-, (3S,3aS,4S,5R,11S,12aS)-
데이터베이스 식별자
- CAS
20675-62-1
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 76.1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 747
물리화학적 성질
- 녹는점
- 217 · 217(222°)
- 끓는 점
- 636.362 · 636.362±55.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.284 · 1.284±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 14.136 · 14.136±0.70(predicted)
화학 및 산업
응용 분야
개요This minor alkaloid obtained from several species of Sternona, particularly the roots of S. tuberosa, forms flat, shiny needles when crystallized from MeOH. The ultraviolet spectrum has a single absorption maximum at 243 mJ.1. The base remains in the mother liquor following the removal of Tuberostemonine (q.v.) and is soluble in most organic solvents although only sparingly so in Et20. It is insoluble in petroleum ether.
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