기본 정보
- CAS
115995-12-5- 표준 SMILES
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@H](OC(=O)C=C(C)C)C(C)=C1C(=O)C=C(C)[C@@]12O- InChIKey
AGGJZXSACXUOJX-ILCCUAOLSA-N- 분자식
- C20H22O7
- 평균 분자량
- 374.4 g/mol
- 단동위원소 질량
- 374.13655304
개요
[(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate has been reported in Montanoa tomentosa with data available.
이름 및 식별자
- 우선 이름
- Montacephalin
- IUPAC
- [(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate
- 현지명
- 몬타세팔린
- 영어명
- montacephalin
- 분자식
- C20H22O7
- 분자량
- 374.39
이름 및 동의어
Montacephalin115995-12-52-Butenoic acid, 3-methyl-, 2,3,3a,4,5,7,9a,9b-octahydro-4,9a-dihydroxy-6,9-dimethyl-3-methylene-2,7-dioxoazuleno(4,5-b)furan-5-yl ester, (3aR-(3aalpha,4alpha,5beta,9aalpha,9bbeta))-RefChem:926104(3ar,4r,5r,9ar,9bs)-4,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-5-yl 3-methylbut-2-enoate[(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoateDTXSID309218904,9a-Dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-5-yl 3-methylbut-2-enoate몬타세팔린2-Butenoic acid, 3-methyl-, (3aR,4R,5R,9aR,9bS)-2,3,3a,4,5,7,9a,9b-octahydro-4,9a-dihydroxy-6,9-dimethyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-5-yl ester
데이터베이스 식별자
- CAS
115995-12-5- PubChem CID
- 163988
- DTXSID
DTXSID30921890- ChEMBL
CHEMBL489343
물성
구조 계산 물성
- XLogP
- 0.4
- 극성 표면적
- 110 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 856
물리화학적 성질
- 끓는 점
- 621.97 · 621.970±55.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.356 · 1.356±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 10.406 · 10.406±0.70(predicted)
화학 및 산업
공급사1 곳
CHEMICAL LAND21[email protected]
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