[(1R)-1-[(1R,2R,10R,11S,12S)-5-[(1R,2R,10R,11S,12S)-11-[(1R)-1-acetyloxyethyl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-5-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-11-yl]ethyl] acetate
기본 정보
- CAS
30438-09-6- 표준 SMILES
CC(=O)O[C@H](C)[C@H]1[C@@](C)(O)CC(=O)[C@]23O[C@]12C(=O)c1ccc(-c2ccc4c(c2O)[C@@H](O)[C@@]25O[C@]2(C4=O)[C@@H]([C@@H](C)OC(C)=O)[C@@](C)(O)CC5=O)c(O)c1[C@H]3O- InChIKey
FCANTWZHYAQEKU-NPEBDZLFSA-N- 분자식
- C38H38O16
- 평균 분자량
- 750.7 g/mol
- 단동위원소 질량
- 750.21598512
이름 및 식별자
- 우선 이름
- [(1R)-1-[(1R,2R,10R,11S,12S)-5-[(1R,2R,10R,11S,12S)-11-[(1R)-1-acetyloxyethyl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-5-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-11-yl]ethyl] acetate
- IUPAC
- [(1R)-1-[(1R,2R,10R,11S,12S)-5-[(1R,2R,10R,11S,12S)-11-[(1R)-1-acetyloxyethyl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-5-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-11-yl]ethyl] acetate
- 영어명
- 9,9'-Dideoxo-4aβ,9aβ:4'aβ,9'aβ-bisoxy-4a,4'a,9a,9'a-tetrahydro-9β,9'β-dihydroxyjulichrome Q 11,11'-diacetate
- 분자식
- C38H38O16
- 분자량
- 750.7
이름 및 동의어
MEGxm0_000299ACon1_001563NCGC00180378-02! [IIN-based: Match][(1R)-1-[(1R,2R,10R,11S,12S)-5-[(1R,2R,10R,11S,12S)-11-[(1R)-1-acetyloxyethyl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-5-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-11-yl]ethyl] acetateJulichrome Q3.39,9'-Dideoxo-4aβ,9aβ:4'aβ,9'aβ-bisoxy-4a,4'a,9a,9'a-tetrahydro-9β,9'β-dihydroxyjulichrome Q 11,11'-diacetate[6,6'-Bi-4a,9a-epoxyanthracene]-4,4',9,9'(1H,1'H,10H,10'H)-tetrone, 1,1'-bis[1-(acetyloxy)ethyl]-2,2',3,3'-tetrahydro-2,2',5,5',10,10'-hexahydroxy-2,2'-dimethyl-, stereoisomer (9CI)
데이터베이스 식별자
- CAS
30438-09-6- PubChem CID
- 24039326
- Nikkaji
물성
구조 계산 물성
- XLogP
- -1.6
- 극성 표면적
- 267 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 16
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 54
- 형식 전하
- 0
- 복잡도
- 1,620
물리화학적 성질
- 끓는 점
- 929.1 · 929.1±65.0 °C(Predicted)
- 밀도
- 1.67 · 1.67±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 7.56 · 7.56±0.70(Predicted)
화학 및 산업
공급사1 곳
TargetMol中国（陶术生物）15002134094 · [email protected]
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