基本情報
- CAS
113462-26-3- 標準SMILES
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1- InChIKey
RSOZZQTUMVBTMR-XGUNBQNXSA-N- 分子式
- C27H43NO8
- 平均分子量
- 509.6 g/mol
- 単同位体質量
- 509.29886733
概要
Colforsin daropate is a carboxylic ester resuting from the formal condensation of the carboxy group of N,N-dimethyl-beta-alanine with the 6-hydroxy group of forskolin. It is an adenylate cyclase activator. It has a role as a vasodilator agent, an antihypertensive agent, a cardiotonic drug and an adenylate cyclase agonist. It is a diol, an organic heterotricyclic compound, a carboxylic ester, a cyclic ketone, an acetate ester and a tertiary amino compound. It is functionally related to a forskolin. It is a conjugate base of a colforsin daropate(1+).
名称と識別子
- 優先名称
- N,N-Dimethyl-beta-alanine (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-(acetyloxy)-3-ethenyldodecahydro-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-1H-naphtho(2,1-b)pyran-6-yl ester
- IUPAC
- [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 3-(dimethylamino)propanoate
- 英語名
- (+)-(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-Dodecahydro-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-3-vinyl-1H-naphtho[2,1-b]pyran-1-one 5-acetate 6-ester with N,N-dimethyl-β-alanine
- 分子式
- C27H43NO8
- 分子量
- 509.63
名称と別名
Colforsin daropate113462-26-31196KQZ976CHEBI:166826DTXSID20150415beta-Alanine, N,N-dimethyl-, (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-(acetyloxy)-3-ethenyldodecahydro-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-1H-naphtho(2,1-b)pyran-6-yl esterRefChem:926491DTXCID8072906N,N-Dimethyl-beta-alanine (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-(acetyloxy)-3-ethenyldodecahydro-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-1H-naphtho(2,1-b)pyran-6-yl esterUNII-1196KQZ976colforsin dapropate(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-(acetyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-naphtho[2,1-b]pyran-6-yl N,N-dimethyl-beta-alaninate
名称をさらに表示
β-Alanine, N,N-dimethyl-, (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-(acetyloxy)-3-ethenyldodecahydro-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-1H-naphtho[2,1-b]pyran-6-yl ester(+)-(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-Dodecahydro-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-3-vinyl-1H-naphtho[2,1-b]pyran-1-one 5-acetate 6-ester with N,N-dimethyl-β-alanine
物性
構造計算による物性
- XLogP
- 1.5
- 極性表面積
- 123 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
- 8
- 重原子数
- 36
- 形式電荷
- 0
- 複雑度
- 933
物理化学的性質
- 沸点
- 582.7 · 582.7±50.0 °C(Predicted)
- 比重(密度)
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 10.71 · 10.71±0.70(Predicted)
関連反応
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