기본 정보
- CAS
4937-61-5- 표준 SMILES
CC(C)=CCc1c(O)c(CC2=C(O)C(C)=C(O)C(CC=C(C)C)(C(=O)C(C)C)C2=O)c(O)c(C(=O)C(C)C)c1O- InChIKey
PPIGATIIRZNIGE-UHFFFAOYSA-N- 분자식
- C32H42O8
- 평균 분자량
- 554.7 g/mol
- 단동위원소 질량
- 554.28796829
개요
NSC689443 has been reported in Hypericum brasiliense with data available.
이름 및 식별자
- 우선 이름
- hyperbrasilol C
- IUPAC
- 3,5-dihydroxy-4-methyl-6-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-2-[[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)phenyl]methyl]cyclohexa-2,4-dien-1-one
이름 및 동의어
NSC6894434937-61-5hyperbrasilol CCHEMBL1998678DTXSID30327818NSC-689443NCI60_0322043,5-dihydroxy-2-methyl-4-(3-methylbut-2-enyl)-4-(2-methylpropanoyl)-6-[[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)phenyl]methyl]cyclohexa-2,5-dien-1-one3,5-Dihydroxy-4-isobutyryl-2-methyl-4-(3-methyl-2-butenyl)-6-(2,4,6-trihydroxy-3-isobutyryl-5-(3-methyl-2-butenyl)benzyl)-2,5-cyclohexadien-1-one3,5-Dihydroxy-4-methyl-6-(3-methylbut-2-en-1-yl)-6-(2-methylpropanoyl)-2-{[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)phenyl]methyl}cyclohexa-2,4-dien-1-one
데이터베이스 식별자
- CAS
4937-61-5- PubChem CID
- 391023
- DTXSID
DTXSID30327818- ChEMBL
CHEMBL1998678- Nikkaji
- J725.990E
물성
구조 계산 물성
- XLogP
- 7.1
- 극성 표면적
- 152 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 40
- 형식 전하
- 0
- 복잡도
- 1,130
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