6-O-Vanilloylajugol
데이터를 보충하는 중입니다. 잠시 후 페이지를 새로 고치면 최신 내용을 볼 수 있습니다
기본 정보
- CAS
124168-04-3- 표준 SMILES
COc1cc(C(=O)O[C@@H]2C[C@](C)(O)[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C[C@H]32)ccc1O- InChIKey
PJAISAAYEQAVGA-YYFWYDPZSA-N- 분자식
- C23H30O12
- 평균 분자량
- 498.5 g/mol
- 단동위원소 질량
- 498.17372639
개요
(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-5-yl 4-hydroxy-3-methoxybenzoate has been reported in Rehmannia glutinosa, Verbascum thapsus, and other organisms with data available.
이름 및 식별자
- 우선 이름
- 6-O-Vanilloylajugol
- IUPAC
- [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate
- 영어명
- 6-O-Vanilloylajugol
- 분자식
- C23H30O12
- 분자량
- 498.48
이름 및 동의어
6-O-Vanilloylajugol[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate((1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-5-yl) 4-hydroxy-3-methoxybenzoateRefChem:1074105124168-04-3orb1683367CHEMBL1779142TN3193AKOS032962449FS-10256CS-0023228(1S,4aR,5R,7S,7aS)-1,4a,5,6,7,7a-Hexahydro-7-hydroxy-5-[(4-hydroxy-3-methoxybenzoyl)oxy]-7-methylcyclopenta[c]pyran-1-yl -D-glucopyranoside
이름 더 보기
β-D-Glucopyranoside, (1S,4aR,5R,7S,7aS)-1,4a,5,6,7,7a-hexahydro-7-hydroxy-5-[(4-hydroxy-3-methoxybenzoyl)oxy]-7-methylcyclopenta[c]pyran-1-ylb-D-Glucopyranoside, 1,4a,5,6,7,7a-hexahydro-7-hydroxy-5-[(4-hydroxy-3-methoxybenzoyl)oxy ]-7-methylcyclopenta[c]pyran-1-yl, (1S,4aR,5R,7S,7aS)-
물성
구조 계산 물성보충 중
- XLogP
- -0.3
- 극성 표면적
- 185 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 778
물리화학적 성질
- 끓는 점
- 742.356 · 742.356±60.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.554 · 1.554±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 용해도
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 8.143 · 8.143±0.20(predicted)
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…