美帕曲星
Mepartricin A · CAS 62534-68-3
- 中文名
- 美帕曲星
- 中文别名
- 暂无
- 英文名
- Mepartricin A
- CAS
- 62534-68-3
- CID
- 76969110
- IUPAC 名称
- methyl (19E,21E,23E,25E,27E,29E,31E)-33-[(2S,3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate
名称与编号
- 中文名
- 美帕曲星
- 中文别名
- 暂无
- 英文名
- Mepartricin A
- CAS
- 62534-68-3
- CID
- 76969110
- IUPAC 名称
- methyl (19E,21E,23E,25E,27E,29E,31E)-33-[(2S,3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate
分子属性
- 分子式
- C60H88N2O19
- 分子量
- 1141.3 g/mol
- 精确质量
- 1140.59812858 Da
- 单同位素质量
- 1140.59812858 Da
- XLogP
- 3.6
- 极性表面积
- 355 Ų
- 氢键供体
- 12
- 氢键受体
- 21
- 可旋转键
- 12
- 重原子数
- 81
- 净电荷
- 0
- 结构复杂度
- 2140
结构标识
- InChIKey
- GVEVTKSEPQUIJA-BXMMMMRLSA-N
- SMILES
- C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC\2CC3C(C(CC(O3)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)C(C)CCC(CC(=O)C4=CC=C(C=C4)NC)O)O)O)O)O)O)O)O)C(=O)OC)O)N)O
- InChI
- InChI=1S/C60H88N2O19/c1-36-18-16-14-12-10-8-6-7-9-11-13-15-17-19-48(79-59-56(74)54(61)55(73)38(3)78-59)33-51-53(58(75)77-5)50(71)35-60(76,81-51)34-47(69)30-45(67)28-43(65)26-42(64)27-44(66)29-46(68)32-52(72)80-57(36)37(2)20-25-41(63)31-49(70)39-21-23-40(62-4)24-22-39/h6-19,21-24,36-38,41-43,45-48,50-51,53-57,59,62-65,67-69,71,73-74,76H,20,25-35,61H2,1-5H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+/t36?,37?,38-,41?,42?,43?,45?,46?,47?,48?,50?,51?,53?,54+,55-,56+,57?,59+,60?/m0/s1