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-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-,(2,2-dimethyl-1-oxopropoxy)methyl ester, (5S-trans)- (9CI) | 148763-58-0
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-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-,(2,2-dimethyl-1-oxopropoxy)methyl ester, (5S-trans)- (9CI)
148763-58-0
C46H54N2O20
954.922360000001
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-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-,(2,2-dimethyl-1-oxopropoxy)methyl ester, (5S-trans)- (9CI)结构式
名称和标识符
InChIKey |
GYCXDYUWDRPIKW-UHFFFAOYSA-N |
Inchi |
InChI=1S/C46H54N2O20/c1-15-9-22-28(35(55)25(15)41(59)48-16(2)42(60)64-14-65-45(61)46(4,5)6)27-20(12-21-29(36(27)56)32(52)19-10-18(62-8)11-23(49)26(19)31(21)51)33(53)39(22)67-44-38(58)40(30(47-7)17(3)66-44)68-43-37(57)34(54)24(50)13-63-43/h9-12,16-17,24,30,33-34,37-40,43-44,47,49-50,53-58H,13-14H2,1-8H3,(H,48,59) |
SMILES |
COC1C=C(O)C2C(C3C=C4C(C5C(O)=C(C(NC(C(OCOC(C(C)(C)C)=O)=O)C)=O)C(C)=CC=5C(C4O)OC4OC(C)C(NC)C(OC5OCC(O)C(O)C5O)C4O)=C(O)C=3C(=O)C=2C=1)=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-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-,(2,2-dimethyl-1-oxopropoxy)methyl ester, (5S-trans)- (9CI)
- LogP
- 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
- Pradimicin A pivaloyloxymethyl ester
- 5-{[4,6-Dideoxy-4-(methylamino)-3-O-pentopyranosylhexopyranosyl]oxy}-N-(1-{[(2,2-dimethylpropanoyl)oxy]methoxy}-1-oxopropan-2-yl)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracene-2-carboximidic acid
- 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-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (5S-trans)-
- DTXSID10933476
- 148763-58-0
物化性质
实验特性
折射率 |
1.683 |
沸点 |
1119.2°C at 760 mmHg |
闪点 |
630.7°C |
密度 |
1.57 |
计算特性
精确分子量 |
954.327 |
氢键供体数量 |
10 |
氢键受体数量 |
21 |
可旋转化学键数量 |
14 |
同位素质量 |
954.327 |
重原子数量 |
68 |
复杂度 |
1850 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
0 |
不确定原子立构中心数量 |
12 |
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 |
336Ų |