基本情報
- CAS
159105-12-1- 標準SMILES
CCC(C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N[C@H](C)C(=O)N2CCCCC2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H](C(C)CC)C(=O)N1C- InChIKey
VDCLCAXYTCLVQY-YGESTRDJSA-N- 分子式
- C57H92N10O13
- 平均分子量
- 1,125.4 g/mol
- 単同位体質量
- 1,124.68453303
名称と識別子
- 優先名称
- Cyclo(L-alanyl-(2S)-2-piperidinecarbonyl-N-methyl-L-valyl-L-valyl-N-methyl-L-alpha-aspartyl-N-methyl-L-isoleucyl-N-methyl-L-isoleucylglycyl-N-methyl-L-valyl-O-methyl-L-tyrosyl)
- IUPAC
- 2-[(3R,6S,9S,15S,18S,21S,24S,27S)-15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
名称と別名
159105-12-1Cyclo(L-alanyl-(2S)-2-piperidinecarbonyl-N-methyl-L-valyl-L-valyl-N-methyl-L-alpha-aspartyl-N-methyl-L-isoleucyl-N-methyl-L-isoleucylglycyl-N-methyl-L-valyl-O-methyl-L-tyrosyl)2-[(3R,6S,9S,15S,18S,21S,24S,27S)-9,24,27-triisopropyl-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15,18-disec-butyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acidCyclo[L-alanyl-(2S)-2-piperidinecarbonyl-N-methyl-L-valyl-L-valyl-N-methyl-L-.alpha.-aspartyl-N-methyl-L-isoleucyl-N-methyl-L-isoleucylglycyl-N-methyl-L-valyl-O-methyl-L-tyrosyl]
データベース識別子
- CAS
159105-12-1- PubChem CID
- 461395
物性
構造計算による物性
- XLogP
- 4.9
- 極性表面積
- 285 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 13
- 回転可能結合数
- 12
- 重原子数
- 80
- 形式電荷
- 0
- 複雑度
- 2,200
関連反応
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