기본 정보
- CAS
127475-47-2- 표준 SMILES
CC(=O)O[C@@H]1C[C@]2(C)C3=C(CC[C@H]2C(C)(C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)CC(=O)[C@](C)(C(C)C(C)C)[C@H](C(=O)O)[C@]1(C)CC3- InChIKey
FBAPXRMZLULGNA-LEAUMUBASA-N- 분자식
- C38H60O11
- 평균 분자량
- 692.9 g/mol
- 단동위원소 질량
- 692.41356273
이름 및 식별자
- 우선 이름
- (1R,2R,4aS,6aR,8R,9R,10aS,12aS)-9-acetyloxy-2,4a,7,7,10a,12a-hexamethyl-2-(3-methylbutan-2-yl)-3-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6,6a,8,9,10,11,12-decahydrochrysene-1-carboxylic acid
- IUPAC
- (1R,2R,4aS,6aR,8R,9R,10aS,12aS)-9-acetyloxy-2,4a,7,7,10a,12a-hexamethyl-2-(3-methylbutan-2-yl)-3-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6,6a,8,9,10,11,12-decahydrochrysene-1-carboxylic acid
- 영어명
- WF 11605
- 분자식
- C38H60O11
- 분자량
- 692.88
이름 및 동의어
(1R,2R,4aS,6aR,8R,9R,10aS,12aS)-9-acetyloxy-2,4a,7,7,10a,12a-hexamethyl-2-(3-methylbutan-2-yl)-3-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6,6a,8,9,10,11,12-decahydrochrysene-1-carboxylic acid9-Acetoxy-2-(1,2-dimethylpropyl)-8-((beta-D-glucopyranosyl)oxy)-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydro-2,4a,7,7,10a,12a-hexamethyl-3-oxochrysene-1-carboxylic acidDTXSID10925896(1R,2R,4aS,6aR,8R,9R,10aS,12aS)-9-(Acetyloxy)-8-(beta-D-glucopyranosyloxy)-2,4a,7,7,10a,12a-hexamethyl-2-(3-methylbutan-2-yl)-3-oxo-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydrochrysene-1-carboxylic acid9-(Acetyloxy)-8-(hexopyranosyloxy)-2,4a,7,7,10a,12a-hexamethyl-2-(3-methylbutan-2-yl)-3-oxo-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydrochrysene-1-carboxylic acidWF 11605D:C-Friedo-B':A'-neo-19,20-secogammacer-8-en-19-oic acid, 2-(acetyloxy)-3-(hexopyranosyloxy)-16-oxo-1-Chrysenecarboxylic acid, 9-(acetyloxy)-2-[(1R)-1,2-dimethylpropyl]-8-(β-D-glucopyranosyloxy)-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydro-2,4a,7,7,10a,12a-hexamethyl-3-oxo-, (1S,2R,4aS,6aR,8R,9R,10aS,12aS)-
물성
구조 계산 물성
- XLogP
- 4
- 극성 표면적
- 180 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 49
- 형식 전하
- 0
- 복잡도
- 1,370
물리화학적 성질
- 끓는 점
- 776.106 · 776.106±60.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.26 · 1.260±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 4.561 · 4.561±0.70(predicted)
화학 및 산업
공급사2 곳
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…