131760-44-6 ((Propanoic acid,2-hydroxy-,6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-ylester, [2aR-[2aa,4b,4ab,6b,9a(R*),11a,12a,12aa,12ba]]- (9CI))

CAS号:
131760-44-6
英文名称:
Propanoic acid,2-hydroxy-,6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-ylester, [2aR-[2aa,4b,4ab,6b,9a(R*),11a,12a,12aa,12ba]]- (9CI)
分子式:
C34H42O13
分子量:
658.68949174881

Propanoic acid,2-hydroxy-,6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-ylester, [2aR-[2aa,4b,4ab,6b,9a(R*),11a,12a,12aa,12ba]]- (9CI)(131760-44-6)名称与标识符

名称

英文别名:
Propanoic acid,2-hydroxy-,6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-ylester, [2aR-[2aa,4b,4ab,6b,9a(R*),11a,12a,12aa,12ba]]- (9CI);Propanoic acid,2-hydroxy-,6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a;Baccatin III 13-(R-lactate);131760-44-6;DTXSID20927341;CHEMBL17705;7,11-Methano-1H-cyclodeca(3,4)benz(1,2-b)oxete, propanic acid deriv.;

标识符

InChIKey:
JWRBSSQDANQBHW-MIQPYGOYSA-N
Inchi:
1S/C34H42O13/c1-16-21(45-29(40)17(2)35)14-34(42)28(46-30(41)20-11-9-8-10-12-20)26-32(7,22(38)13-23-33(26,15-43-23)47-19(4)37)27(39)25(44-18(3)36)24(16)31(34,5)6/h8-12,17,21-23,25-26,28,35,38,42H,13-15H2,1-7H3/t17-,21+,22+,23-,25-,26+,28+,32-,33+,34-/m1/s1
SMILES:
O1C[C@@]2([C@H]1C[C@@H]([C@@]1(C)C([C@@H](C3=C(C)[C@H](C[C@](C3(C)C)([C@H]([C@H]21)OC(C1C=CC=CC=1)=O)O)OC([C@@H](C)O)=O)OC(C)=O)=O)O)OC(C)=O

Propanoic acid,2-hydroxy-,6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-ylester, [2aR-[2aa,4b,4ab,6b,9a(R*),11a,12a,12aa,12ba]]- (9CI)(131760-44-6)物化性质

计算特性

  • 精确分子量 : 658.26254139g/mol
  • 氢键供体数量 : 3
  • 氢键受体数量 : 13
  • 可旋转化学键数量 : 10
  • 同位素质量 : 658.26254139g/mol
  • 重原子数量 : 47
  • 复杂度 : 1360
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 10
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 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) : 1.5
  • 拓扑分子极性表面积 : 192Ų