딥사노사이드A
methyl (1S,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-4-[(E)-3-[(2S,3R,4R)-5-[[(1S,4aS,6R,7S,7aS)-4-methoxycarbonyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
기본 정보
- CAS
889678-62-0- 표준 SMILES
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O[C@H]2C[C@@H]3C(C(=O)OC)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)[C@H]1C/C=C(/C=O)[C@@H]1C(C(=O)O[C@@H]2C[C@@H]3C(C(=O)OC)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@H]2C)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C=C- InChIKey
JGFCDHIJCNLFPY-OWONSMEPSA-N- 분자식
- C66H90O37
- 평균 분자량
- 1,475.4 g/mol
이름 및 식별자
- 우선 이름
- methyl (1S,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-4-[(E)-3-[(2S,3R,4R)-5-[[(1S,4aS,6R,7S,7aS)-4-methoxycarbonyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
- IUPAC
- methyl (1S,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-4-[(E)-3-[(2S,3R,4R)-5-[[(1S,4aS,6R,7S,7aS)-4-methoxycarbonyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
- 현지명
- 딥사노사이드A
- 영어명
- Dipsanoside A
- 분자식
- C66H90O37
- 분자량
- 1475.41
이름 및 동의어
Dipsanoside A889678-62-0orb1684947SCHEMBL29420372HY-N2238TN1122AKOS030573648AC-34902DA-52580CS-0019561딥사노사이드ACyclopenta[c]pyran-4-carboxylic acid, 6-[[[(2S,3R,4R)-3-ethenyl-4-[(1E)-3-[(2S,3R,4S)-3-ethenyl-2-(β-D-glucopyranosyloxy)-5-[[[(1S,4aS,6S,7R,7aS)-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4-(methoxycarbonyl)-7-methylcyclopenta[c]pyran-6-yl]oxy]carbonyl]-3,4-dihydro-2H-pyran-4-yl]-1-formyl-1-...
데이터베이스 식별자
- CAS
889678-62-0
물성
구조 계산 물성
- XLogP
- -4
- 극성 표면적
- 557 Ų
- 수소 결합 공여자 수
- 16
- 수소 결합 수용자 수
- 37
- 회전 가능 결합 수
- 28
- 무거운 원자 수
- 103
- 형식 전하
- 0
- 복잡도
- 3,180
물리화학적 성질
- 밀도
- 1.61 · 1.61±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.8 · 12.80±0.70(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
화학 및 산업
응용 분야
용도Dipsanoside A is a novel tetrairidoid glucoside from Dipsacus asper.
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