기본 정보
- CAS
97145-52-3- 표준 SMILES
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C(C)C(O)C(OC(=O)/C=C/c3ccc(OC)cc3)[C@H]12- InChIKey
OQNPBHSDFWPQEK-IIJMSXQASA-N- 분자식
- C27H34O13
- 평균 분자량
- 566.5 g/mol
- 단동위원소 질량
- 566.19994115
개요
methyl (1S,4aS)-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]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 has been reported in Nyctanthes arbor-tristis with data available.
이름 및 식별자
- 우선 이름
- methyl (1S,4aS)-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]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)-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]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
- 영어명
- Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-5-[[(2E)-3-(4-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-7-methyl-, methyl ester, (1S,4aS,5S,6R,7R,7aR)-
- 분자식
- C27H34O13
- 분자량
- 566.55
이름 및 동의어
methyl (1S,4aS)-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]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-carboxylateCyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-5-((3-(4-methoxyphenyl)-1-oxo-2-propenyl)oxy)-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,5alpha(E),6alpha,7alpha,7aalpha))-Arbortristoside ACyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-5-[[(2E)-3-(4-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-7-methyl-, methyl ester, (1S,4aS,5S,6R,7R,7aR)-
데이터베이스 식별자
- CAS
97145-52-3
물성
구조 계산 물성
- XLogP
- 0.3
- 극성 표면적
- 191 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 40
- 형식 전하
- 0
- 복잡도
- 945
물리화학적 성질
- 녹는점
- 220 · 220-222 °C(Solv: ethanol (64-17-5))
- 끓는 점
- 773.7 · 773.7±60.0 °C(Predicted)
- 밀도
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.8 · 12.80±0.70(Predicted)
화학 및 산업
공급사2 곳
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
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