V-28-3B methyl ester
基本情報
- CAS
134002-39-4- 標準SMILES
COC(=O)C1C(O)CC2(O)CC(O)CC(O)CC(O)CC(O)CC(=O)CC(O)CC(=O)OC(C(C)CCC(O)CC(=O)c3ccc(N)cc3)C(C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)CC1O2- InChIKey
GIDIUOCSTCGLRW-QJSPMWJNSA-N- 分子式
- C59H86N2O19
- 平均分子量
- 1,127.3 g/mol
- 単同位体質量
- 1,126.58247852
名称と識別子
- 優先名称
- V-28-3B methyl ester
- IUPAC
- methyl (19E,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,13,37-heptahydroxy-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate
名称と別名
V-28-3B methyl ester134002-39-443-(4-Aminophenyl)-21-(3-amino-3,6-dideoxy-beta-D-mannopyranosyloxy)-15,19-epoxy-3,7,9,11,13,15,17,41-octahydroxy-18-(methoxycarbonyl)-36,38-dimethyl-5,43-dioxotritetraconta-22(E),24(E),26(E),28(E),30(E),32(E),34(E)-heptaeno-37-lactoneCandicidin D, 40-demethyl-3,7-dideoxo-3,7-dihydroxy-5-oxo-, methyl ester,cyclic 15,19-hemiacetal, (1'xi)-SCHEMBL3506988GIDIUOCSTCGLRW-QJSPMWJNSA-NCandicidin D, 40-demethyl-3,7-dideoxo-3,7-dihydroxy-5-oxo-, methyl ester,cyclic 15,19-hemiacetal, (1'.xi.)-methyl (4E,6E,8E,10E,12E,14E,16E)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19-[6-(4-aminophenyl)-4-hydroxy-1-methyl-6-oxo-hexyl]-23,27,29,31,33,35,37-heptahydroxy-18-methyl-21,25-dioxo-20,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylate
データベース識別子
- CAS
134002-39-4- PubChem CID
- 6450977
物性
構造計算による物性
- XLogP
- 2.9
- 極性表面積
- 369 Ų
- 水素結合供与体数
- 12
- 水素結合受容体数
- 21
- 回転可能結合数
- 11
- 重原子数
- 80
- 形式電荷
- 0
- 複雑度
- 2,120
関連反応
1 件
化合物ノート
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