基本情報
- CAS
64755-14-2- 標準SMILES
COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3C(=O)N(C)C(Cc4ccc(O)c(c4)Oc4ccc(cc4)C3O)C(=O)NC(C)C(=O)NC(C)C(=O)N2C)cc1- InChIKey
TWOWSRSKGJSZHZ-UHFFFAOYSA-N- 分子式
- C40H48N6O10
- 平均分子量
- 772.8 g/mol
- 単同位体質量
- 772.34319175
概要
Bouvardin is an organic molecular entity. It has a role as an antineoplastic agent.
名称と識別子
- 優先名称
- 17,24-Dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
- IUPAC
- 17,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
名称と別名
NSC 259968MLS002703036NSC25996817,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexoneNeuro_000123SCHEMBL8739404CHEMBL1736316CHEBI:233285SMR001566844From fraction F049 of Bouvardia ternifoliaCyclic(D-alanyl-L-alanyl-N, cyclic(54.fwdarw.63)-ether, (S)-(S)-Cyclic(D-alanyl-L-alanyl-N,O-dimethyl-L-tyrosyl-L-alanyl-.beta.-hydroxy-N-methyl-L-tyrosyl-3-hydroxy-N-methyl-L-tyrosyl) cyclic (54.fwdarw.63)-ether
名称をさらに表示
17,24-dihydroxy-10-(4-methoxybenzyl)-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2~18,21~.1~23,27~]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone22-Oxa-3,9,12,15,29-hexaazatetracyclo[14.12.2.218,2-1.123,27]tritriacontane, cyclic peptide deriv.
データベース識別子
物性
構造計算による物性
- XLogP
- 1.9
- 極性表面積
- 207 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 10
- 回転可能結合数
- 3
- 重原子数
- 56
- 形式電荷
- 0
- 複雑度
- 1,430
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。
化合物ノート
読み込み中…