rehmannic acid
- 中文别名：岩茨烯 A标准品|对照品
- 中文释义：1H-咪唑-5-乙胺,N,4-二乙基-;岩茨烯 A
- 英文别名：Rehmannic acid;
rehmannic acid;
LANTADENEA;
22β-[[(Z)-2-Methyl-1-oxo-2-butenyl]oxy]-3-oxoolean-12-en-28-oic acid
- CAS No.：467-81-2
- 分子式：
C35H52O5
- 分子量：552.791
- 精确分子量：552.38100
- PSA：80.67000
- InChI：The Key: KCLIRHUTOPOHKJ-LSZVMECJSA-N
- 分子结构式：
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- RK0252000
- CHEMICAL NAME :
- Olean-12-en-28-oic acid, 22-beta-hydroxy-3-oxo-, 2-methylcrotonate, (Z)-
- CAS REGISTRY NUMBER :
- 467-81-2
- LAST UPDATED :
- 199012
- DATA ITEMS CITED :
- 1
- MOLECULAR FORMULA :
- C35-H52-O5
- MOLECULAR WEIGHT :
- 552.87
- WISWESSER LINE NOTATION :
- L F6 E6 B666 TV DUTJ A1 H1 H1 JOVY1&U2 KVQ N1 O1 S1 S1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - domestic
- DOSE/DURATION :
- 65 mg/kg
- TOXIC EFFECTS :
- Behavioral - food intake (animal) Gastrointestinal - decreased motility or constipation Liver - jaundice, other or unclassified
- REFERENCE :
- AUVJA2 Australian Veterinary Journal. (Australian Veterinary Assoc., Executive Director, 134-136 Hampden Road, Artarmon, N.S.W., Australia) V.2- 1927- Volume(issue)/page/year: 53,230,1977
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）:7.8
2.氢键供体数量:1
3.氢键受体数量:5
4.可旋转化学键数量:4
5.互变异构体数量:2
6.拓扑分子极性表面积:80.7
7.重原子数量:40
8.表面电荷:0
9.复杂度:1190
10.同位素原子数量:0
11.确定原子立构中心数量:8
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
热门化工词典词汇
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