기본 정보
- CAS
884539-95-1- 표준 SMILES
COC[C@H]1OC(=O)/C(=C/N(C)CCCN(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C- InChIKey
YDFKITVDFUHUQY-DATHZOKXSA-N- 분자식
- C29H42N2O8
- 평균 분자량
- 546.7 g/mol
이름 및 식별자
- 우선 이름
- [(1S,3aR,6E,9S,9aR,10R,11aS)-6-[[3-(dimethylamino)propyl-methylamino]methylidene]-1,5-dihydroxy-9-(methoxymethyl)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,9,10,11-hexahydro-1H-indeno[4,5-h]isochromen-10-yl] acetate
- IUPAC
- [(1S,3aR,6E,9S,9aR,10R,11aS)-6-[[3-(dimethylamino)propyl-methylamino]methylidene]-1,5-dihydroxy-9-(methoxymethyl)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,9,10,11-hexahydro-1H-indeno[4,5-h]isochromen-10-yl] acetate
- 영어명
- PX-13-17OH
- 분자식
- C29H42N2O8
- 분자량
- 546.65
이름 및 동의어
884539-95-1PX-13-17OHPI3K-IN-11[(1S,3aR,6E,9S,9aR,10R,11aS)-6-[[3-(dimethylamino)propyl-methylamino]methylidene]-1,5-dihydroxy-9-(methoxymethyl)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,9,10,11-hexahydro-1H-indeno[4,5-h]isochromen-10-yl] acetate(1E,4S,4aR,5R,6aS,7S,9aR)-5-(acetyloxy)-1-[[[3-(dimethylamino)propyl]methylamino]methylene]-4a,5,6,6a,7,8,9,9a-octahydro-cyclopenta[5,6]naphtho[1,2-c]pyran-2,10(1H,4H)-dioneWAY-266176CHEMBL410643orb1693852SCHEMBL29446036C29H42N2O8AKOS040755178HY-136765
이름 더 보기
[(1S,3aR,6E,9S,9aR,10R,11aS)-6-[[3-(Dimethylamino)propyl-methylamino]methylidene]-1,5-dihydroxy-9-(methoxymethyl)-9a,11a-dimethyl-4, 7-dioxo-2,3,3a,9,10,11-hexahydro-1H-indeno[4,5-H]isochromen-10-yl] acetateCyclopenta[5,6]naphtho[1,2-c]pyran-2,10(1H,4H)-dione, 5-(acetyloxy)-1-[[[3-(dimethylamino)propyl]methylamino]methylene]-4a,5,6,6a,7,8,9,9a-octahydro-7,11-dihydroxy-4-(methoxymethyl)-4a,6a-dimethyl-, (1E,4S,4aR,5R,6aS,7S,9aR)-
물성
구조 계산 물성
- XLogP
- 1.1
- 극성 표면적
- 126 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 39
- 형식 전하
- 0
- 복잡도
- 1,140
물리화학적 성질
- 끓는 점
- 662.308 · 662.308±55.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.283 · 1.283±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- DMSO: 용해될 수 있다
- 물리적 상태
- 결정성 고체
- 산도 계수 (pKa)
- 6.198 · 6.198±0.70(predicted)
화학 및 산업
공급사5 곳
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海宏叶生物科技有限公司400-9205774 400-920-5774 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…