D-丙氨酸,N-(4-甲基-1-氧代戊基)-,(5R,6E,8E,10E,13S,14R,15R,16Z)-15,22-二羟基-5-甲氧基-14,16-二甲基-3-氧代-2-氮杂双环[18.3.1]tetracosa-1(24),6,8,10,16,20,22-庚-13-酯 | 107140-29-4
D-丙氨酸,N-(4-甲基-1-氧代戊基)-,(5R,6E,8E,10E,13S,14R,15R,16Z)-15,22-二羟基-5-甲氧基-14,16-二甲基-3-氧代-2-氮杂双环[18.3.1]tetracosa-1(24),6,8,10,16,20,22-庚-13-酯
D-Alanine,N-(4-methyl-1-oxopentyl)-,(5R,6E,8E,10E,13S,14R,15R,16Z)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-ylester
107140-29-4
C35H50N2O7
610.7807
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:D-丙氨酸,N-(4-甲基-1-氧代戊基)-,(5R,6E,8E,10E,13S,14R,15R,16Z)-15,22-二羟基-5-甲氧基-14,16-二甲基-3-氧代-2-氮杂双环[18.3.1]tetracosa-1(24),6,8,10,16,20,22-庚-13-酯结构式
名称和标识符
InChIKey |
JJBUXIPSVLPJSA-UYBQYWBKSA-N |
Inchi |
InChI=1S/C35H50N2O7/c1-23(2)17-18-32(39)36-26(5)35(42)44-31-16-11-9-7-8-10-15-30(43-6)22-33(40)37-28-19-27(20-29(38)21-28)14-12-13-24(3)34(41)25(31)4/h7-11,13,15,19-21,23,25-26,30-31,34,38,41H,12,14,16-18,22H2,1-6H3,(H,36,39)(H,37,40)/b8-7-,11-9+,15-10+,24-13+/t25-,26-,30+,31+,34+/m1/s1 |
SMILES |
CC(CCC(N[C@@H](C(O[C@H]1CC=CC=CC=C[C@H](OC)CC(=O)NC2=CC(=CC(=C2)CCC=C(C)[C@H](O)[C@@H]1C)O)=O)C)=O)C |c:13,33,t:11,15,&1:6,9,17,35,37| |
别名信息
- 英文别名 -
- D-Alanine,N-(4-methyl-1-oxopentyl)-,(5R,6E,8E,10E,13S,14R,15R,16Z)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-ylester
- [(4Z,6R,7S,8S,10Z,12Z,14Z,16R)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-19-azabicyclo[18.3.1]tetracosa-1(24),4,10,12,14,20,22-heptaen-8-yl] (2R)-2-(4-methylpentanoylamino)propanoate
- D-Alanine,N-(4-methyl-1-oxopentyl)-,(5R,6E,8E,10E,13S,14R,15R,16Z)-15,22-dihydroxy-5-methoxy-1...
- D-Alanine,N-(4-methyl-1-oxopentyl)-,(5R,6E,8E,10E,13S,14R,15R,16Z)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicycl
- trienomycin E
- (5R,13S,14S,15R)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl N-(4-methylpentanoyl)-D-alaninate
- D-Alanine, N-(4-methyl-1-oxopentyl)-, 11-ester with 20,23-didehydro-20,23-dideoxo-20-hydroxyansatrienol A
- 107140-29-4
- Trienomycin E
- [(5R,6Z,8Z,10Z,13S,14S,15R,16Z)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl] (2R)-2-(4-methylpentanoylamino)propanoate
物化性质
实验特性
LogP |
6.46210 |
PSA |
134.19 |
折射率 |
1.563 |
沸点 |
794.3°Cat760mmHg |
闪点 |
434.2°C |
密度 |
1.15 |
计算特性
精确分子量 |
610.362 |
氢键供体数量 |
4 |
氢键受体数量 |
7 |
可旋转化学键数量 |
8 |
同位素质量 |
610.361802 |
重原子数量 |
44 |
复杂度 |
1030 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
5 |
不确定原子立构中心数量 |
0 |
确定化学键立构中心数量 |
4 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
5.4 |
拓扑分子极性表面积 |
134 |