基本情報
- CAS
64854-99-5- 標準SMILES
CCC(C)C(=O)OC[C@]1(C)[C@H]2[C@@H]3C=C(COC(C)=O)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)[C@H](C)C[C@]21OC(=O)Cc1ccccc1- InChIKey
RWBRLONUEAWHRE-HBLGUWCISA-N- 分子式
- C35H44O9
- 平均分子量
- 608.7 g/mol
- 単同位体質量
- 608.29853298
概要
Candletoxin A is a phorbol ester.
名称と識別子
- 優先名称
- Candletoxin A
- IUPAC
- [(1R,2S,6R,10S,11R,12S,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-(2-phenylacetyl)oxy-12-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2-methylbutanoate
名称と別名
Candletoxin A64854-99-5BRN 2320384((1R,2S,6R,10R,11R,12S,13S,15R)-8-((Acetyloxy)methyl)-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-((2-phenylacetyl)oxy)tetracyclo(8.5.0.0,.0,)pentadeca-3,8-dien-12-yl)methyl (2S)-2-methylbutanoic acid[(1R,2S,6R,10R,11R,12S,13S,15R)-8-[(Acetyloxy)methyl]-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-[(2-phenylacetyl)oxy]tetracyclo[8.5.0.0,.0,]pentadeca-3,8-dien-12-yl]methyl (2S)-2-methylbutanoic acidBenzeneacetic acid, 3-((acetyloxy)methyl)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,6,8-trimethyl-1-((2-methyl-1-oxobutoxy)methy)-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl esterRefChem:123197[(1R,2S,6R,10S,11R,12S,13S,15R)-8-(Acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-5-oxo-13-(2-phenylacetyl)oxy-12-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2-methylbutanoateCHEBI:3352DTXSID20983447C09068Q27106038
名称をさらに表示
{(1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-[(Acetyloxy)methyl]-4a,7b-dihydroxy-1,6,8-trimethyl-5-oxo-9a-[(phenylacetyl)oxy]-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-1-yl}methyl 2-methylbutanoate{3-[(Acetyloxy)methyl]-4a,7b-dihydroxy-1,6,8-trimethyl-5-oxo-9a-[(phenylacetyl)oxy]-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-1-yl}methyl 2-methylbutanoate
物性
構造計算による物性
- XLogP
- 3.6
- 極性表面積
- 136 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 9
- 回転可能結合数
- 12
- 重原子数
- 44
- 形式電荷
- 0
- 複雑度
- 1,260
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