methyl (2S,3R,4S)-3-ethenyl-4-[(E,6S)-6-hydroxy-8-(4-hydroxyphenyl)-4-oxooct-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
기본 정보
- CAS
81417-81-4- 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)OC)[C@H]1C/C=C/C(=O)C[C@@H](O)CCc1ccc(O)cc1- InChIKey
NWLTWEREKLWUDW-GOHUPNRHSA-N- 분자식
- C29H38O12
- 평균 분자량
- 578.6 g/mol
개요
Hydrangenoside G has been reported in Hydrangea scandens with data available.
이름 및 식별자
- 우선 이름
- methyl (2S,3R,4S)-3-ethenyl-4-[(E,6S)-6-hydroxy-8-(4-hydroxyphenyl)-4-oxooct-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
- IUPAC
- methyl (2S,3R,4S)-3-ethenyl-4-[(E,6S)-6-hydroxy-8-(4-hydroxyphenyl)-4-oxooct-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
- 영어명
- (2S)-3α-Ethenyl-2β-(β-D-glucopyranosyloxy)-3,4-dihydro-4α-[(2E,6S)-6-hydroxy-8-(4-hydroxyphenyl)-4-oxo-2-octenyl]-2H-pyran-5-carboxylic acid methyl ester
- 분자식
- C29H38O12
- 분자량
- 578.61
이름 및 동의어
SCHEMBL424039Hydrangenoside G(2S)-3α-Ethenyl-2β-(β-D-glucopyranosyloxy)-3,4-dihydro-4α-[(2E,6S)-6-hydroxy-8-(4-hydroxyphenyl)-4-oxo-2-octenyl]-2H-pyran-5-carboxylic acid methyl ester
데이터베이스 식별자
- CAS
81417-81-4- Nikkaji
- J142.177H
물성
구조 계산 물성
- XLogP
- 0.7
- 극성 표면적
- 192 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 927
물리화학적 성질
- 끓는 점
- 811.704 · 811.704±65.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.393 · 1.393±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 10.07 · 10.070±0.15(predicted)
관련 반응
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