杀念菌素
Candicidin · CAS 1403-17-4
- 中文名
- 杀念菌素
- 中文别名
- 暂无
- 英文名
- Candicidin
- CAS
- 1403-17-4
- CID
- 10079874
- IUPAC 名称
- (23E,25E,27E,29E,31E,33E,35E)-22-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylic acid
名称与编号
- 中文名
- 杀念菌素
- 中文别名
- 暂无
- 英文名
- Candicidin
- CAS
- 1403-17-4
- CID
- 10079874
- IUPAC 名称
- (23E,25E,27E,29E,31E,33E,35E)-22-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylic acid
分子属性
- 分子式
- C59H84N2O18
- 分子量
- 1109.3 g/mol
- 精确质量
- 1108.57191383 Da
- 单同位素质量
- 1108.57191383 Da
- XLogP
- 1.8
- 极性表面积
- 364 Ų
- 氢键供体
- 11
- 氢键受体
- 20
- 可旋转键
- 10
- 重原子数
- 79
- 净电荷
- 0
- 结构复杂度
- 2130
结构标识
- InChIKey
- OPGSFDUODIJJGF-JBUZINEHSA-N
- SMILES
- C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC\2CC(C(C(CC(=O)CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)C(C)CC(C)C(CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)C(=O)O)O)O)N)O
- InChI
- InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(78-59-56(74)54(61)55(73)38(4)77-59)33-51(71)53(58(75)76)50(70)31-46(67)30-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)32-52(72)79-57(35)37(3)26-36(2)48(68)34-49(69)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-45,47-48,50-51,53-57,59,64-66,68,70-71,73-74H,17,19-20,26-34,60-61H2,1-4H3,(H,75,76)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,43?,44?,45?,47?,48?,50?,51?,53?,54+,55-,56+,57?,59?/m1/s1