기본 정보
- CAS
67023-81-8- 표준 SMILES
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](OC(=O)/C=C/c4ccccc4)[C@@]1(C)[C@@H]23- InChIKey
JYFHWXOCTSBEPC-CUNMOGCISA-N- 분자식
- C38H44O9
- 평균 분자량
- 644.7 g/mol
- 단동위원소 질량
- 644.29853298
개요
Ohchinin acetate is a natural product found in Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is a member of furans, a methyl ester, a cinnamate ester, an organic heteropentacyclic compound, a limonoid and an acetate ester.
이름 및 식별자
- 우선 이름
- Ohchinin Acetate
- IUPAC
- [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-3-phenylprop-2-enoate
- 영어명
- Ohchinin acetate
- 분자식
- C38H44O9
- 분자량
- 644.76
이름 및 동의어
Ohchinin AcetateCHEBI:67308[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-3-phenylprop-2-enoate(2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-3-(acetyloxy)-8-(furan-3-yl)-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-5-yl (2E)-3-phenylprop-2-enoate((1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo(9.6.1.02,9.04,8.015,18)octadec-7-en-12-yl) (E)-3-phenylprop-2-enoate(2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-3-(acetyloxy)-8-(furan-3-yl)-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta(d)naphtho(2,3-b:1,8-b'c')difuran-5-yl (2E)-3-phenylprop-2-enoateRefChem:16798967023-81-8orb1681978CHEMBL1774399SCHEMBL30278898HY-N3150
이름 더 보기
물성
구조 계산 물성
- XLogP
- 4.8
- 극성 표면적
- 111 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 47
- 형식 전하
- 0
- 복잡도
- 1,330
물리화학적 성질
- 끓는 점
- 694.3 · 694.3±55.0 °C(Predicted)
- 밀도
- 1.27 · 1.27±0.1 g/cm3(Predicted)
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