5,12-Naphthacenedione,10-[(3-amino-2,3,6-trideoxy-a-L-arabino-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-,(8S,10S)-
- 中文别名：表柔比星
- 中文释义：表阿霉素;(8S,10S)-10-[(3\'-氨基-2\',3\',6\'-三脱氧-alpha-L-阿拉伯吡喃糖基)-O-]-6,8,11-三羟基-8-羟乙酰基-1-甲氧基-7,8,9,10-四氢并四苯-5,12-二酮;10-[(3-氨基-2,3,6-三脱氧-Α-L-阿式-己吡喃糖基)氧]-7,8,9,10-四氢-6,8,11-三羟基-8-(羟乙酰基)-甲氧基-(8S-CIS)-并四苯-5,12-二酮;表柔比星
- 英文别名：4'-epidoxorubicin;
farmorubicin;
epi-dx;
WP 697;
4'-Epi-DX;
4'-epiadriamycin;
Epirubicin;
Epiadriamycin;
Pidorubicin;
Adriblastin;
Farmarubicin;
imi28
- CAS No.：56420-45-2
- 分子式：
C27H29NO11
- 分子量：543.52
- 精确分子量：543.17400
- PSA：206.07000
- InChI：InChI=1/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?/m1/s1
- 分子结构式：
物化性质
- 密度：
- 1.61 g/cm3
- 沸点：
- 810.3ºC at 760 mmHg
- 折射率：
- 1.71
- 稳定性相关：
盐酸表柔比星(Epirubicin Hydrochloride)：C27H29 NO11.HCI。[56390-09-1]。橘红色结晶，熔点185℃(分解)。 [α]D20+274°(C=0.01，甲醇)。溶液应避光保存。
安全信息
- 密度：
- 1.61 g/cm3
- 沸点：
- 810.3ºC at 760 mmHg
- 折射率：
- 1.71
- 稳定性相关：
盐酸表柔比星(Epirubicin Hydrochloride)：C27H29 NO11.HCI。[56390-09-1]。橘红色结晶，熔点185℃(分解)。 [α]D20+274°(C=0.01，甲醇)。溶液应避光保存。
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- QI9295840
- CHEMICAL NAME :
- 5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-beta-L-arabino-hexopyrano syl)oxy)- 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacety l)-1-methoxy-, (8S-cis)-
- CAS REGISTRY NUMBER :
- 56420-45-2
- LAST UPDATED :
- 199709
- DATA ITEMS CITED :
- 16
- MOLECULAR FORMULA :
- C27-H29-N-O11
- MOLECULAR WEIGHT :
- 543.57
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 14270 ug/kg
- TOXIC EFFECTS :
- Nutritional and Gross Metabolic - weight loss or decreased weight gain
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 16070 ug/kg
- TOXIC EFFECTS :
- Nutritional and Gross Metabolic - weight loss or decreased weight gain
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 29300 ug/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 :
- Mammal - dog
- DOSE/DURATION :
- 2 mg/kg
- TOXIC EFFECTS :
- Gastrointestinal - hypermotility, diarrhea Gastrointestinal - nausea or vomiting Nutritional and Gross Metabolic - weight loss or decreased weight gain
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 28800 ug/kg/12W-I
- TOXIC EFFECTS :
- Cardiac - changes in coronary arteries Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - transaminases
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 31200 ug/kg/13W-I
- TOXIC EFFECTS :
- Cardiac - changes in heart weight Blood - leukopenia Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - phosphatases
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 7800 ug/kg/5D-I
- TOXIC EFFECTS :
- Blood - changes in bone marrow (not otherwise specified) Blood - changes in other cell count (unspecified) Blood - changes in leukocyte (WBC) count
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 15600 ug/kg/13W-I
- TOXIC EFFECTS :
- Blood - normocytic anemia Blood - leukopenia Biochemical - Metabolism (Intermediary) - other proteins
- TYPE OF TEST :
- Cytogenetic analysis
- TYPE OF TEST :
- Cytogenetic analysis
MUTATION DATA
- TEST SYSTEM :
- Rodent - mouse
- DOSE/DURATION :
- 10 mg/kg
- REFERENCE :
- MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 160,39,1986
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：131.52
2、 摩尔体积（cm3/mol）：336.6
3、 等张比容（90.2K）：1054.9
4、 表面张力（dyne/cm）：96.4
5、 极化率（10-24cm3）：52.13
计算化学数据
1.疏水参数计算参考值（XlogP）:无
2.氢键供体数量:6
3.氢键受体数量:12
4.可旋转化学键数量:5
5.互变异构体数量:81
6.拓扑分子极性表面积206
7.重原子数量:39
8.表面电荷:0
9.复杂度:977
10.同位素原子数量:0
11.确定原子立构中心数量:6
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
