基本情報
- CAS
4936-61-2- 標準SMILES
CC(CCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCc4nc5ccccc5[nH]4)CCC32)C1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C- InChIKey
FVFGIQLUIUFCAN-UHFFFAOYSA-N- 分子式
- C54H82N2O3
- 平均分子量
- 807.2 g/mol
- 単同位体質量
- 806.63254448
名称と識別子
- 優先名称
- 4-(3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoic acid 17-[3-(1H-benzoimidazol-2-yl)-1-methyl-propyl]-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester
- IUPAC
- [17-[4-(1H-benzimidazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
名称と別名
NSC6863364936-61-2DTXSID603332654-(3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoic acid 17-[3-(1H-benzoimidazol-2-yl)-1-methyl-propyl]-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester[17-[3-(1H-benzimidazol-2-yl)-1-methyl-propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate1-[4-(1H-1,3-Benzimidazol-2-yl)butan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl 4-(7-hydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl)pentanoate
データベース識別子
- CAS
4936-61-2- PubChem CID
- 496334
- DTXSID
DTXSID60333265
物性
構造計算による物性
- XLogP
- 15.4
- 極性表面積
- 75.2 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 10
- 重原子数
- 59
- 形式電荷
- 0
- 複雑度
- 1,520
関連反応
0 件
現在のフィルター条件では反応記録がありません。
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