Shizukaol B
Shizukaol B · CAS 142279-40-1
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Shizukaol B
- CAS
- 142279-40-1
- CID
- 56661508
- IUPAC 名称
- methyl (2Z)-2-[(1S,13E,18S,19S,21R,22S,23S,26S,28R,29S,30R,33R,36R)-18,30-dihydroxy-14,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.125,29.01,23.04,34.019,21.022,36.026,28.033,37]heptatriaconta-4(34),13,25(37)-trien-32-ylidene]propanoate
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Shizukaol B
- CAS
- 142279-40-1
- CID
- 56661508
- IUPAC 名称
- methyl (2Z)-2-[(1S,13E,18S,19S,21R,22S,23S,26S,28R,29S,30R,33R,36R)-18,30-dihydroxy-14,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.125,29.01,23.04,34.019,21.022,36.026,28.033,37]heptatriaconta-4(34),13,25(37)-trien-32-ylidene]propanoate
分子属性
- 分子式
- C40H44O13
- 分子量
- 732.8 g/mol
- 精确质量
- 732.27819145 Da
- 单同位素质量
- 732.27819145 Da
- XLogP
- 0.7
- 极性表面积
- 189 Ų
- 氢键供体
- 2
- 氢键受体
- 13
- 可旋转键
- 2
- 重原子数
- 53
- 净电荷
- 0
- 结构复杂度
- 1970
结构标识
- InChIKey
- NCEFZVURTXZBJM-CLPLISGISA-N
- SMILES
- C/C/1=C\COC(=O)CCC(=O)OCC2=C3C[C@@H]4[C@]([C@@H]5C[C@@H]5[C@]4(COC1=O)O)([C@H]6[C@@]3([C@@H]\7C8=C(C6)[C@H]9C[C@H]9[C@@]8([C@H](C(=O)/C7=C(/C)\C(=O)OC)O)C)OC2=O)C
- InChI
- InChI=1S/C40H44O13/c1-16-8-9-50-27(41)6-7-28(42)51-14-20-22-13-25-37(3,23-12-24(23)39(25,48)15-52-34(16)45)26-11-19-18-10-21(18)38(4)30(19)31(40(22,26)53-36(20)47)29(32(43)33(38)44)17(2)35(46)49-5/h8,18,21,23-26,31,33,44,48H,6-7,9-15H2,1-5H3/b16-8+,29-17-/t18-,21-,23-,24+,25-,26+,31+,33+,37+,38+,39+,40+/m1/s1