D-Alanine,N-[[5-[[4,6-dideoxy-4-(methylamino)-3-O-b-D-xylopyranosyl-b-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-4-nitro-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-,(5S-trans)- (9CI) | 153619-30-8
D-Alanine,N-[[5-[[4,6-dideoxy-4-(methylamino)-3-O-b-D-xylopyranosyl-b-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-4-nitro-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-,(5S-trans)- (9CI)
153619-30-8
C40H43N3O20
885.777520000001
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:D-Alanine,N-[[5-[[4,6-dideoxy-4-(methylamino)-3-O-b-D-xylopyranosyl-b-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-4-nitro-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-,(5S-trans)- (9CI)结构式
名称和标识符
InChIKey |
OSZFLRIOMOPBSG-VRKWOFKVSA-N |
Inchi |
InChI=1S/C40H43N3O20/c1-10-19(37(54)42-11(2)38(55)56)31(50)23-21-15(8-16-22(32(21)51)28(47)14-6-13(59-5)7-17(44)20(14)27(16)46)29(48)35(24(23)26(10)43(57)58)62-40-34(53)36(25(41-4)12(3)61-40)63-39-33(52)30(49)18(45)9-60-39/h6-8,11-12,18,25,29-30,33-36,39-41,44-45,48-53H,9H2,1-5H3,(H,42,54)(H,55,56)/t11-,12-,18-,25+,29+,30+,33-,34-,35+,36+,39+,40+/m1/s1 |
SMILES |
OC([C@H](NC(C1=C(C)C([N+]([O-])=O)=C2C(C3=C(O)C4C(C5C=C(OC)C=C(O)C=5C(=O)C=4C=C3[C@@H]([C@H]2O[C@@H]2O[C@H](C)[C@H](NC)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)O)=O)=C1O)=O)C)=O |
别名信息
- 英文别名 -
- D-Alanine,N-[[5-[[4,6-dideoxy-4-(methylamino)-3-O-b-D-xylopyranosyl-b-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-4-nitro-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-,(5S-trans)- (9CI)
- (2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-4-nitro-8,13-dioxo-5,6-dih
- D-Alanine,N-[[5-[[4,6-dideoxy-4-(methylamino)-3-O-b-D-xylopyranosyl-b-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-1,6,9,14-te
- D-Alanine,N-[[5-[[4,6-dideoxy-4-(methylamino)-3-O-b-D-xylopyranosyl-b-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-4-nitro-8,13-dioxobenzo[a]naphthacen-2-yl]ca
- 4-Nitropradimicin A
- D-Alanine, N-((5-((4,6-dideoxy-4-(methylamino)-3-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-4-nitro-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-, (5S-trans)-
- DTXSID30165373
- 153619-30-8
- D-Alanine, N-[[5-[[4,6-dideoxy-4-(methylamino)-3-O-.beta.-D-xylopyranosyl-.beta.-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-4-nitro-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-, (5S-trans)-
- (2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-11-methoxy-3-methyl-4-nitro-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
物化性质
实验特性
折射率 |
1.743 |
沸点 |
1130.6°Cat760mmHg |
闪点 |
637.6°C |
密度 |
1.74 |
计算特性
精确分子量 |
885.243991 |
氢键供体数量 |
11 |
氢键受体数量 |
21 |
可旋转化学键数量 |
9 |
同位素质量 |
885.243991 |
重原子数量 |
63 |
复杂度 |
1740 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
12 |
不确定原子立构中心数量 |
0 |
确定化学键立构中心数量 |
0 |
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) |
-2.1 |
拓扑分子极性表面积 |
366 |
化合物详情(旧版)
SMILES
OC(=O)[C@@H](C)NC(=O)C1C(O)=C2C3C(=CC4=C(C(=O)C5=C(C(O)=CC(OC)=C5)C4=O)C=3O)[C@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)CO7)[C@@H](NC)[C@@H](C)O6)C2=C([N+](=O)[O-])C=1C