Agonodepside B
기본 정보
- CAS
445298-41-9- 표준 SMILES
C/C=C(\C)c1cc(O)c(C)c(O)c1C(=O)Oc1cc(/C(C)=C/C)c(C(=O)O)c(O)c1C- InChIKey
LFTHRDXERPBJOF-MKICQXMISA-N- 분자식
- C24H26O7
- 평균 분자량
- 426.5 g/mol
개요
Agonodepside B is a carbonyl compound.
이름 및 식별자
- 우선 이름
- Agonodepside B
- IUPAC
- 6-[(E)-but-2-en-2-yl]-4-[6-[(E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoyl]oxy-2-hydroxy-3-methylbenzoic acid
- 영어명
- Agonodepside B
- 분자식
- C24H26O7
- 분자량
- 426.46
이름 및 동의어
Agonodepside B6-[(E)-but-2-en-2-yl]-4-[6-[(E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoyl]oxy-2-hydroxy-3-methylbenzoic acid6-((E)-but-2-en-2-yl)-4-(6-((E)-but-2-en-2-yl)-2,4-dihydroxy-3-methylbenzoyl)oxy-2-hydroxy-3-methylbenzoic acidRefChem:110194445298-41-92,4-dihydroxy-3-methyl-6-[(1E)-1-methyl-1-propen-1-yl]-benzoic acid, 4-carboxy-3-hydroxy-2-methyl-5-[(1E)-1-methyl-1-propen-1-yl]phenyl esterCHEMBL454589orb1941616CHEBI:208617HY-N10242benzoic acid, 4-[[2,4-dihydroxy-3-methyl-6-[(1E)-1-methyl-1-propenyl]benzoyl]oxy]-2-hydroxy-3-methyl-6-[(1E)-1-methyl-1-propenyl]-CS-0372127
이름 더 보기
Benzoic acid, 2,4-dihydroxy-3-methyl-6-[(1E)-1-methyl-1-propen-1-yl]-, 4-carboxy-3-hydroxy-2-methyl-5-[(1E)-1-methyl-1-propen-1-yl]phenyl ester
T831554-({2,4-dihydroxy-3-methyl-6-[(1E)-1-methylprop-1-en-1-yl]benzoyl}oxy)-2-hydroxy-3-methyl-6-[(1E)-1-methylprop-1-en-1-yl]benzoic acid4-[2,4-dihydroxy-3-methyl-6-[(E)-1-methylprop-1-enyl]benzoyl]oxy-2-hydroxy-3-methyl-6-[(E)-1-methylprop-1-enyl]benzoic acid6-((E)-But-2-en-2-yl)-4-((6-((E)-but-2-en-2-yl)-2,4-dihydroxy-3-methylbenzoyl)oxy)-2-hydroxy-3-methylbenzoic acidInChI=1/C24H26O7/c1-7-11(3)15-9-17(25)13(5)21(26)20(15)24(30)31-18-10-16(12(4)8-2)19(23(28)29)22(27)14(18)6/h7-10,25-27H,1-6H3,(H,28,29)/b11-7+,12-8
데이터베이스 식별자
- CAS
445298-41-9- ChEMBL
CHEMBL454589- ChEBI
CHEBI:208617- Nikkaji
- J1.781.985B
물성
구조 계산 물성
- XLogP
- 6.9
- 극성 표면적
- 124 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 727
물리화학적 성질
- 끓는 점
- 680.8 · 680.8±55.0 °C(Predicted)
- 밀도
- 1.273 · 1.273±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 2.82 · 2.82±0.43(Predicted)
- 물리적 상태
- 고체
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