자스모사이드
methyl (4S,5E,6S)-5-ethylidene-4-[2-[2-[(1R,7S,8E,9S,14S,15S,17R)-8-ethylidene-17-methyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
기본 정보
- CAS
97763-17-2- 표준 SMILES
C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCC(C)[C@@H]1C[C@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)/C(=C/C)[C@@H]3CC(=O)OC[C@@H]1[C@H]2C- InChIKey
GZBCQRQJJVIXDD-BKWVLOCKSA-N- 분자식
- C43H60O22
- 평균 분자량
- 928.9 g/mol
이름 및 식별자
- 우선 이름
- methyl (4S,5E,6S)-5-ethylidene-4-[2-[2-[(1R,7S,8E,9S,14S,15S,17R)-8-ethylidene-17-methyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
- IUPAC
- methyl (4S,5E,6S)-5-ethylidene-4-[2-[2-[(1R,7S,8E,9S,14S,15S,17R)-8-ethylidene-17-methyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
- 현지명
- 자스모사이드
- 영어명
- Jasmoside
- 분자식
- C43H60O22
- 분자량
- 928.92
이름 및 동의어
Jasmoside97763-17-2MEGxp0_001043ACon1_001053HY-N8974AKOS040761924NCGC00169721-01DA-64619CS-0149456BRD-A54249723-001-01-9자스모사이드2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, 2-[4-ethylidene-3-(β-D-glucopyranosyloxy)-4,4a,5,6,9,10,11,12-octahydro-15-methyl-6,14-dioxo-9,12-methano-3H,8H,14H-pyrano[3,4-c][1,7]dioxacyclododecin-10-yl]propyl ester (9CI)
데이터베이스 식별자
- CAS
97763-17-2
물성
구조 계산 물성
- XLogP
- -1.5
- 극성 표면적
- 322 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 22
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 65
- 형식 전하
- 0
- 복잡도
- 1,850
물리화학적 성질
- 끓는 점
- 1086.6 · 1086.6±65.0 °C(Predicted)
- 밀도
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.76 · 12.76±0.70(Predicted)
관련 반응
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