[(3aS,4S,5R,6R,8Z,10R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
기본 정보
- CAS
63194-22-9- 표준 SMILES
C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12- InChIKey
DXPFQBFCOCKNEU-MBWLHKRJSA-N- 분자식
- C22H28O8
- 평균 분자량
- 420.5 g/mol
개요
Calein A has been reported in Calea ternifolia and Brickellia cavanillesii with data available.
이름 및 식별자
- 우선 이름
- [(3aS,4S,5R,6R,8Z,10R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
- IUPAC
- [(3aS,4S,5R,6R,8Z,10R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
- 영어명
- (3aS,4S,5R,6R,8Z,10R,11aR)-5-Acetoxy-2,3,3a,4,5,6,7,10,11,11a-decahydro-6-hydroxy-4-[(Z)-2-methyl-2-butenoyloxy]-6,10-dimethyl-3-methylenecyclodeca[b]furan-2,7-dione
- 분자식
- C22H28O8
- 분자량
- 420.45
이름 및 동의어
SCHEMBL29496922Calein A(3aS,4S,5R,6R,8Z,10R,11aR)-5-Acetoxy-2,3,3a,4,5,6,7,10,11,11a-decahydro-6-hydroxy-4-[(Z)-2-methyl-2-butenoyloxy]-6,10-dimethyl-3-methylenecyclodeca[b]furan-2,7-dione(Z)-2-Methyl-2-butenoic acid [(3aS,4S,5R,6R,8Z,10R,11aR)-5-acetoxy-2,3,3a,4,5,6,7,10,11,11a-decahydro-6-hydroxy-6,10-dimethyl-3-methylene-2,7-dioxocyclodeca[b]furan-4-yl] ester2-Butenoic acid, 2-methyl-, (3aS,4S,5R,6R,8Z,10R,11aR)-5-(acetyloxy)-2,3,3a,4,5,6,7,10,11,11a-decahydro-6-hydroxy-6,10-dimethyl-3-methylene-2,7-dioxocyclodeca[b]furan-4-yl ester, (2Z)-
데이터베이스 식별자
- CAS
63194-22-9
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 116 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 823
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