기본 정보
- CAS
78518-74-8- 표준 SMILES
CC1=CC[C@@H]2[C@@H](CC[C@@]2(C)O)C(C)(C)[C@H]1CC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)O[C@@H]2CC[C@]1(C)O- InChIKey
LKZQMXLIWZQEEU-KOGSSWOMSA-N- 분자식
- C30H50O4
- 평균 분자량
- 474.7 g/mol
- 단동위원소 질량
- 474.37091007
이름 및 식별자
- 우선 이름
- Sipholenone-A
- IUPAC
- (5aR,6R,7S,9aR)-6-[2-[(1R,3aR,5S,8aR)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one
- 영어명
- (5aR,9aα)-4,5,5a,6,7,8,9,9a-Octahydro-7β-hydroxy-2,2,5aβ,7α-tetramethyl-6β-[2-[(1R,3aR,5S,8aR)-1,2,3,3a,4,5,8,8a-octahydro-1-hydroxy-1,4,4,6-tetramethylazulen-5-yl]ethyl]-1-benzoxepin-3(2H)-one
- 분자식
- C30H50O4
- 분자량
- 474.72
이름 및 동의어
SIPHOLENONE-A78518-74-8(5aR,6R,7S,9aR)-6-[2-[(1R,3aR,5S,8aR)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one(5aR,6R,7S,9aR)-6-(2-((1R,3aR,5S,8aR)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl)ethyl)-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo(b)oxepin-3-oneRefChem:183212NSC378978Sipholenol BCHEMBL1985900DTXSID40321625NSC-378978NCI60_003572(5aR,6R,7S,9aR)-7-Hydroxy-6-{2-[(1R,3aR,5S,8aR)-1-hydroxy-1,4,4,6-tetramethyl-1,2,3,3a,4,5,8,8a-octahydroazulen-5-yl]ethyl}-2,2,5a,7-tetramethyloctahydro-1-benzoxepin-3(2H)-one
이름 더 보기
SipholenoneSipholenone A(-)-Sipholenone A1-Benzoxepin-3(2H)-one, octahydro-7-hydroxy-2,2,5a,7-tetramethyl-6-[2-[(1R,3aR,5S,8aR)-1,2,3,3a,4,5,8,8a-octahydro-1-hydroxy-1,4,4,6-tetramethyl-5-azulenyl]ethyl]-, (5aR,6R,7S,9aR)-
물성
구조 계산 물성
- XLogP
- 5.1
- 극성 표면적
- 66.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 843
물리화학적 성질
- 녹는점
- 187 °C · 187 °C(Solvent: Methanol)
- 끓는 점
- 567.2 · 567.2±50.0 °C(Predicted)
- 밀도
- 1.011 · 1.011±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 14.94 · 14.94±0.70(Predicted)
화학 및 산업
공급사1 곳
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
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