기본 정보
- CAS
74474-42-3- 표준 SMILES
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CC(=O)CCc2ccc(O)cc2)O1- InChIKey
BAKYVUHOODEWGV-UHFFFAOYSA-N- 분자식
- C31H40O13
- 평균 분자량
- 620.6 g/mol
- 단동위원소 질량
- 620.24689133
개요
HYDRANGENOISDE A has been reported in Hydrangea serrata, Hydrangea macrophylla, and Hydrangea chinensis with data available.
이름 및 식별자
- 우선 이름
- Hydrangenoisde A
- IUPAC
- methyl 3-ethenyl-4-[[6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
- 영어명
- (2S)-3α-Vinyl-2β-(β-D-glucopyranosyloxy)-3,4-dihydro-4α-[[(2S,6S)-tetrahydro-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxo-2H-pyran-2-yl]methyl]-2H-pyran-5-carboxylic acid methyl ester
- 분자식
- C31H40O13
- 분자량
- 620.65
이름 및 동의어
HYDRANGENOISDE A74474-42-3Hydrangenoside AMLS000863591MEGxp0_001323CHEMBL1606388ACon0_000916ACon1_001114DTXSID60331069HMS2269B15NSC360033NSC-360033
이름 더 보기
(2S)-3α-Vinyl-2β-(β-D-glucopyranosyloxy)-3,4-dihydro-4α-[[(2S,6S)-tetrahydro-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxo-2H-pyran-2-yl]methyl]-2H-pyran-5-carboxylic acid methyl ester2H-Pyran-5-carboxylic acid, 3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-4-[[(2S,6S)-tetrahydro-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxo-2H-pyran-2-yl]methyl]-, methyl ester, (2S,3R,4S)-
NCGC00169664-01SMR000440695BRD-A48195961-001-01-4Methyl 3-ethenyl-2-(hexopyranosyloxy)-4-({6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl}methyl)-3,4-dihydro-2H-pyran-5-carboxylate
데이터베이스 식별자
- CAS
74474-42-3- PubChem CID
- 434883
- DTXSID
DTXSID60331069- ChEMBL
CHEMBL1606388
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 199 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 44
- 형식 전하
- 0
- 복잡도
- 1,040
물리화학적 성질
- 끓는 점
- 818.7 · 818.7±65.0 °C(Predicted)
- 밀도
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 9.97 · 9.97±0.15(Predicted)
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