Chem
J-GLOBAL ID：200907046280203807
Nikkaji number：J475.134E
EM-227
N-ブチル-17α-エチニル-3-(ヘプタノイルオキシ)-17β-ヒドロキシエストラ-1,3,5(10),15-テトラエン-7α-ウンデカンアミド
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Molecular formula： C42H63NO4
Molecular formula furigana： C42-H63-N-O4
Molecular weight： 645.969
InChI：
InChI=1S/C42H63NO4/c1-5-8-10-19-22-39(45)47-34-23-24-35-33(31-34)30-32(40-36(35)25-27-41(4)37(40)26-28-42(41,46)7-3)20-17-15-13-11-12-14-16-18-21-38(44)43-29-9-6-2/h3,23-24,26,28,31-32,36-37,40,46H,5-6,8-22,25,27,29-30H2,1-2,4H3,(H,43,44)/t32-,36-,37+,40-,41+,42+/m1/s1
InChI key：
AHUGLUYWCVBACD-JZTSJCBXSA-N
SMILES：
CCCCCCC(=O)Oc1ccc2[C@H]3CC[C@@]4(C)[C@@H](C=C[C@@]4(O)C#C)[C@@H]3[C@H](CCCCCCCCCCC(=O)NCCCC)Cc2c1
Systematic name (3)：
- N-ブチル-17α-エチニル-3-(ヘプタノイルオキシ)-17β-ヒドロキシエストラ-1,3,5(10),15-テトラエン-7α-ウンデカンアミド
- (1R,3aS,3bR,4R,9bS,11aS)-4-[10-(ブチルカルバモイル)デシル]-1-エチニル-1-ヒドロキシ-11a-メチル-1H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-7-イル ヘプタノアート
- (1R,3aS,3bR,4R,9bS,11aS)-4-[10-(butylcarbamoyl)decyl]-1-ethynyl-1-hydroxy-11a-methyl-1H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl heptanoate
- EM-227
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