5H-Pyrrolo[2,1-c][1,4]benzodiazepin-5-one,7-[[4,6-dideoxy-3-C-methyl-4-(methylamino)-a-L-mannopyranosyl]oxy]-1,10,11,11a-tetrahydro-9,11-dihydroxy-8-methyl-2-(1E)-1-propen-1-yl-,(11R,11aS)-
- 中文别名：西伯利亚霉素
- 中文释义：西伯利亚霉素;矛霉素
- 英文别名：(6R,6aS)-2-[(2S,3R,4R,5S,6S)-3,4-dihydroxy-4,6-dimethyl-5-(methylamino)oxan-2-yl]oxy-4,6-dihydroxy-3-methyl-8-[(E)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;
Sibiromycin;
C24H31N3O7;
Sybiromycin
- CAS No.：12684-33-2
- 分子式：C24H33N3O7
- 分子量：473.53
- 精确分子量：473.21600
- PSA：145.44000
- InChI：The Key: RAGFPHFDFVNLCG-INYQBOQCSA-N
- 分子结构式：
物化性质
- 密度：
- 1.41g/cm3
- 沸点：
- 755.7ºC at 760 mmHg
- 闪点：
- 410.8ºC
- 折射率：
- 1.662
- 蒸汽压：
- 5.32E-24mmHg at 25°C
安全信息
- 密度：
- 1.41g/cm3
- 沸点：
- 755.7ºC at 760 mmHg
- 闪点：
- 410.8ºC
- 折射率：
- 1.662
- 蒸汽压：
- 5.32E-24mmHg at 25°C
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- UY8495000
- CHEMICAL NAME :
- 5H-Pyrrolo(2,1-c)(1,4)benzodiazepin-5-one, 7-((4,6-dideoxy-3-(methyl-4-(methylamino)-beta- D-altropyranosyl)oxy))-10,11-dihydro-9,11-dihydroxy-8 -methyl-2-(1-propenyl )-
- CAS REGISTRY NUMBER :
- 12684-33-2
- LAST UPDATED :
- 199609
- DATA ITEMS CITED :
- 13
- MOLECULAR FORMULA :
- C24-H31-N3-O7
- MOLECULAR WEIGHT :
- 473.58
- WISWESSER LINE NOTATION :
- T C576 BVN IM HHJ E1U2 HQ KQ L1 MO- BT6OTJ CQ DQ D1 EM1 F1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 6 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 :
- Rodent - rat
- DOSE/DURATION :
- 29 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 :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 459 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 :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 32 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 :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 84 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 :
- Rodent - mouse
- DOSE/DURATION :
- 58 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD10 - Lethal Dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 5 ug/kg
- TOXIC EFFECTS :
- Cardiac - pericarditis Cardiac - other changes
- TYPE OF TEST :
- LD10 - Lethal Dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 12 ug/kg
- TOXIC EFFECTS :
- Blood - other changes
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 98 ug/kg/4D-I
- TOXIC EFFECTS :
- Related to Chronic Data - death
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 22500 ng/kg/30D-I
- TOXIC EFFECTS :
- Cardiac - cardiomyopathy including infarction 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 - rabbit
- DOSE/DURATION :
- 30 ug/kg/15D-I
- TOXIC EFFECTS :
- Kidney, Ureter, Bladder - other changes Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Related to Chronic Data - death
MUTATION DATA
- TYPE OF TEST :
- Mutation test systems - not otherwise specified
- TEST SYSTEM :
- Rodent - mouse Ascites tumor
- DOSE/DURATION :
- 1 ug/L
- REFERENCE :
- NEOLA4 Neoplasma. (Karger-Libri, P.O. Box, CH-4009 Basel, Switzerland) V.4- 1957- Volume(issue)/page/year: 22,105,1975
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）:0.5
2.氢键供体数量:6
3.氢键受体数量:9
4.可旋转化学键数量:4
5.互变异构体数量:14
6.拓扑分子极性表面积:144
7.重原子数量:34
8.表面电荷:0
9.复杂度:837
10.同位素原子数量:0
11.确定原子立构中心数量:7
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:1
14.不确定化学键立构中心数量:0
15.共价键单元数量:1
