5,12-Naphthacenedione,9-acetyl-7-[(3-amino-2,3,6-trideoxy-a-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,9,11-trihydroxy-,(7S,9S)-
- 中文别名：伊达比星
- 中文释义：伊达比星;4-去甲氧基柔红霉素;(1S,3S)-3-乙酰-1,2,3,4,6,11-六氢-3,15,12-三羟基-6,11-二氧代-L-丁炔基-3-氨基-2,3,6-三脱氧基-Α-L-来苏糖吡喃己糖苷;伊达吡星
- 英文别名：idarubicin;
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione;
4-Demethoxydaunorubicin;
Idarubicine [INN-French];
Idarubicinum [INN-Latin];
Idamycin;
IDARUBICIN;
4-demethoxydaunomycin;
Idarubicina;
5,12-naphthacenedione;
Idarubicinum;
Idarubicine
- CAS No.：58957-92-9
- 分子式：
C26H27NO9
- 分子量：497.49
- 精确分子量：497.16900
- PSA：176.61000
- MDL：MFCD00866457
- InChI：InChI=1/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1
- 分子结构式：
物化性质
- 密度：
- 1.565 g/cm3
- 沸点：
- 725.435ºC at 760 mmHg
- 闪点：
- 392.529ºC
- 稳定性相关：
盐酸伊达比星(Idarubicin Hydrochloride)：C26H27NO9?HCl。[57852-57-0]。鲜橙色结晶性粉末，熔点183～185℃；也有报道熔点172～174℃。[α]D20+205°(C=0.1，甲醇)；也有[α]D20+188°(C=0.10，甲醇)。
- 其它信息：
安全信息
- 密度：
- 1.565 g/cm3
- 沸点：
- 725.435ºC at 760 mmHg
- 闪点：
- 392.529ºC
- 稳定性相关：
盐酸伊达比星(Idarubicin Hydrochloride)：C26H27NO9?HCl。[57852-57-0]。鲜橙色结晶性粉末，熔点183～185℃；也有报道熔点172～174℃。[α]D20+205°(C=0.1，甲醇)；也有[α]D20+188°(C=0.10，甲醇)。
- 其它信息：
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- QI9297700
- CHEMICAL NAME :
- 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-9-acetyl-7-((3-amino-2,3,6-trideo xy-alpha-L-lyxo- hexopyranosyl)oxy)-6,9,11-trihydroxy-, (7S-cis)-
- CAS REGISTRY NUMBER :
- 58957-92-9
- LAST UPDATED :
- 199512
- DATA ITEMS CITED :
- 17
- MOLECULAR FORMULA :
- C26-H27-N-O9
- MOLECULAR WEIGHT :
- 497.54
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 16 mg/kg
- TOXIC EFFECTS :
- Blood - hemorrhage Blood - changes in spleen Tumorigenic - active as anti-cancer agent
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 3 mg/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 :
- 4 mg/kg
- TOXIC EFFECTS :
- Blood - hemorrhage Blood - changes in spleen Tumorigenic - active as anti-cancer agent
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 4900 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 5100 ug/kg/3D-I
- TOXIC EFFECTS :
- Lungs, Thorax, or Respiration - other changes Blood - hemorrhage Related to Chronic Data - death
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 3390 ug/kg/3D-I
- TOXIC EFFECTS :
- Related to Chronic Data - death
MUTATION DATA
- TYPE OF TEST :
- DNA adduct
- TEST SYSTEM :
- Mammal - species unspecified Lymphocyte
- DOSE/DURATION :
- 200 nmol/L
- REFERENCE :
- BBRCA9 Biochemical and Biophysical Research Communications. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 69,744,1976
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）:无
2.氢键供体数量:5
3.氢键受体数量:10
4.可旋转化学键数量:3
5.互变异构体数量:54
6.拓扑分子极性表面积177
7.重原子数量:36
8.表面电荷:0
9.复杂度:912
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
