기본 정보
- 표준 SMILES
O=C(OC[C@H]1O[C@H](c2c(O)cc(O)c3c2O[C@@H](c2ccc(O)c(O)c2)C[C@@H]3O)[C@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@@H]1O)c1cc(O)c(O)c(O)c1- InChIKey
XFGRGGKIHLJZLI-GKFAIFHPSA-N- 분자식
- C42H34O23
- 평균 분자량
- 906.7 g/mol
- 단동위원소 질량
- 906.14908735
개요
Stenophynin B has been reported in Quercus salicina with data available.
이름 및 식별자
- 우선 이름
- Stenophynin B
- IUPAC
- [(10R,11R,13R,14R,15S)-11-[(2R,4S)-2-(3,4-dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate
이름 및 동의어
Stenophynin B((10R,11R,13R,14R,15S)-11-((2R,4S)-2-(3,4-Dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo(16.4.0.0,.0,)docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3,4,5-trihydroxybenzoic acid((10R,11R,13R,14R,15S)-11-((2R,4S)-2-(3,4-dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo(16.4.0.02,7.010,15)docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3,4,5-trihydroxybenzoate[(10R,11R,13R,14R,15S)-11-[(2R,4S)-2-(3,4-Dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0,.0,]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoic acid[(10R,11R,13R,14R,15S)-11-[(2R,4S)-2-(3,4-dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoateRefChem:185550105330-41-4
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 401 Ų
- 수소 결합 공여자 수
- 15
- 수소 결합 수용자 수
- 23
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 65
- 형식 전하
- 0
- 복잡도
- 1,690
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