南五味子胭脂虫酸 A | 1016260-22-2
南五味子胭脂虫酸 A
1H-Benz[e]indene-6-propanoicacid,3-[(4Z)-5-carboxy-1-methyl-4-hexen-1-ylidene]-2,3,3a,4,6,7,8,9,9a,9b-decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-,(3Z,3aS,6S,7S,9aS,9bS)-
1016260-22-2
C30H44O4
468.66800
名称和标识符
InChIKey |
QOIBKZDJHBYYMX-JAIMPRJSSA-N |
Inchi |
InChI=1S/C30H44O4/c1-19(2)22-11-12-25-24(28(22,5)16-15-26(31)32)14-18-29(6)23(13-17-30(25,29)7)20(3)9-8-10-21(4)27(33)34/h10,14,22,25H,1,8-9,11-13,15-18H2,2-7H3,(H,31,32)(H,33,34)/b21-10+,23-20- |
SMILES |
OC(CCC1(C2=CCC3(C)/C(=C(/C)\CC/C=C(\C)/C(O)=O)/CCC3(C)C2CCC1C(C)=C)C)=O |
别名信息
- 英文别名 -
- 1H-Benz[e]indene-6-propanoicacid,3-[(4Z)-5-carboxy-1-methyl-4-hexen-1-ylidene]-2,3,3a,4,6,7,8,9,9a,9b-decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-,(3Z,3aS,6S,7S,9aS,9bS)-
- (2Z,6Z)-6-[(3aS,6S,7S,9bS)-6-(2-Carboxyethyl)-7-isopropenyl-3a,6, 9b-trimethyl-1,2,3a,4,6,7,8,9,9a,9b-decahydro-3H-cyclopenta[a]nap hthalen-3-ylidene]-2-methyl-2-heptenoic acid
- 1H-Benz[e]indene-6-propanoicacid,3-[(4Z)-5-carboxy-1-methyl-4-hexen-1-ylidene]-2,3,3a,4,6,7,8,...
- 1H-Benz[e]indene-6-propanoicacid,3-[(4Z)-5-carboxy-1-methyl-4-hexen-1-ylidene]-2,3,3a,4,6,7,8,9,9a,9b-decahydro-3a,6,9b-trime
- Kadsuracoccinic acid A
- 2',3'-dideoxy-[5']cytidylic acid
- 3,4-seco-lanosta-4(28),9(11),17(20),17(Z),24(Z)-tetraene-3,26-dioic acid
- 5'-CMP
- 5'-CYTIDINE MONOPHOSPHATE
- 5'-CYTIDYLIC ACID
- 5'-CYTIDYLIC ACID MONOHYDRATE
- C-5-P
- CMP MONOHYDRATE
- K-2',3'-dideoxy-cytidine monophosphate
- [
""
]
- (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid
- CS-0062920
- 1016260-22-2
- KADSURACOCCINIC ACID A
- CHEMBL515069
- HY-113818
- AKOS040761934
- (+)-Kadsuracoccinic acid A
- kadsuracoccinic acid A
物化性质
实验特性
LogP |
7.72390 |
PSA |
74.60000 |
沸点 |
622.6±55.0 °C at 760 mmHg |
蒸气压 |
0.0±3.9 mmHg at 25°C |
闪点 |
344.3±28.0 °C |
颜色与性状 |
Cryst. |
密度 |
1.1±0.1 g/cm3 |
计算特性
精确分子量 |
468.32400 |
氢键供体数量 |
2 |
氢键受体数量 |
4 |
可旋转化学键数量 |
8 |
同位素质量 |
468.324 |
重原子数量 |
34 |
复杂度 |
966 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
5 |
不确定原子立构中心数量 |
0 |
确定化学键立构中心数量 |
2 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
7.3 |
拓扑分子极性表面积 |
74.6A^2 |
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