1H-Pyrrole-2-carboxamide,N-[5-[[(3-amino-3-iminopropyl)amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]-4-[[[4-(formylamino)-1-methyl-1H-pyrrol-2-yl]carbonyl]amino]-1-methyl-
- 中文别名：司他霉素
- 中文释义：司他霉素;司他霉素 远霉素A 偏端毒素A
- 英文别名：DISTAMYCIN A;
stallimycin;
Distamycin-3;
Distamycin
- CAS No.：636-47-5
- 分子式：
C22H27N9O4
- 分子量：481.58
- 精确分子量：481.21900
- PSA：181.06000
- InChI：The Key: UPBAOYRENQEPJO-UHFFFAOYSA-N
- 分子结构式：
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- WZ7108000
- CAS REGISTRY NUMBER :
- 636-47-5
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 7
- MOLECULAR FORMULA :
- C22-H27-N9-O4
- MOLECULAR WEIGHT :
- 481.58
- WISWESSER LINE NOTATION :
- T5NJ A1 BVM2YZUM DMV- BT5NJ A1 DMV- BT5NJ A1 DMVH
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 500 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 75 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Bird - wild bird species
- DOSE/DURATION :
- 72 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
MUTATION DATA
- TYPE OF TEST :
- DNA damage
- TEST SYSTEM :
- Mammal - species unspecified Lymphocyte
- DOSE/DURATION :
- 500 umol/L
- REFERENCE :
- MLBRBU Molecular Biology Reports. (Dr. W. Junk Pub., POB 163, 3300 AD Dordrect, Netherlands) V.1- 1973- Volume(issue)/page/year: 2,135,1975
分子结构与计算化学数据
计算化学数据
1.疏水参数计算参考值（XlogP）:-1.8
2.氢键供体数量:6
3.氢键受体数量:5
4.可旋转化学键数量:9
5.互变异构体数量:32
6.拓扑分子极性表面积:181
7.重原子数量:35
8.表面电荷:0
9.复杂度:825
10.同位素原子数量:0
11.确定原子立构中心数量:0
12.不确定原子立构中心数量:0
13.确定化学键立构中心数量:0
14.不确定化学键立构中心数量:0
15.共价键单元数量:1
