29042-30-6 (阿霉素,ADRIAMYCIN)

快速询单

结构式：

阿霉素MOL文件

CAS号：

29042-30-6

中文名称：

阿霉素

英文名称：

ADRIAMYCIN

分子式：

C₂₇H₂₉NO₁₁

分子量：

543.519268751144

阿霉素(29042-30-6)名称与标识符

标识符

InChIKey：

AOJJSUZBOXZQNB-TZSSRYMLSA-N

Inchi：

1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1

SMILES：

C1=C(OC)C2C(=O)C3=C(O)C4[C@@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)C[C@](O)(C(CO)=O)CC=4C(O)=C3C(=O)C=2C=C1

阿霉素(29042-30-6)物化性质

实验特性

熔点 : 230 deg C

计算特性

精确分子量 : 543.174061
氢键供体数量 : 6
氢键受体数量 : 12
可旋转化学键数量 : 5
同位素质量 : 543.174061
重原子数量 : 39
复杂度 : 977
同位素原子数量 : 0
确定原子立构中心数量 : 6
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） : 1.3
拓扑分子极性表面积 : 206

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