173101-54-7 (异三尖杉宁碱,Iso CephaloMannine)

CAS号:
173101-54-7
中文名称:
异三尖杉宁碱
英文名称:
Iso CephaloMannine
分子式:
C45H53NO14
分子量:
831.900634527206

异三尖杉宁碱(173101-54-7)名称与标识符

名称

中文别名:
异三尖杉宁碱;4-BOC-氨基烟酸;紫杉醇杂质;紫杉醇杂质15;紫杉醇EP杂质A;
英文别名:
Iso CephaloMannine;(αR,βS)-β-(BenzoylaMino)-α-hydroxybenzenepropanoic Acid (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetraMethyl-12-[[(2E)-2-Methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl Ester;2-Debenzoyl-2-tigloylpaclitaxel;(alphaR,betaS)-beta-(Benzoylamino)-alpha-hydroxy-benzenepropanoic acid (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester;Iso-cephalomannine;IWR-1;Paclitaxel Impurity 15;Paclitaxel EP Impurity A;2-O-Debenzoyl-2-O-tigloylpaclitaxel;(αR,βS)-β-(BenzoylaMino)-α-hydroxybenzenepropanoic Acid (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetraMethyl-12-[[(2E)-2-Methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl Ester;173101-54-7;DTXSID10472971;S8ZT32GU6D;YJXDCLDHHJRTGV-WBYYIXQISA-;PACLITAXEL IMPURITY A [EP IMPURITY];2-Debenzoyl Paclitaxel-2-(2-Methyl-2-Butenoate);Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphaR,betaS)-;InChI=1/C45H53NO14/c1-9-23(2)40(53)59-38-36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32-24(3)29(21-45(38,55)42(32,6)7)58-41(54)34(50)33(27-16-12-10-13-17-27)46-39(52)28-18-14-11-15-19-28/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(;(alphaR,betaS)-beta-(Benzoylamino)-alpha-hydroxybenzenepropanoic Acid (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,1;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-2-methylbut-2-enoate;4,10beta-bis(acetyloxy)-13alpha-[[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl (2E)-2-methylbut-2-enoate;Isocephalomannine;(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (alphaR,betaS)-beta-(benzoylamino)-alpha-hydroxybenzenepropanoate;

标识符

InChIKey:
YJXDCLDHHJRTGV-UHFFFAOYSA-N
Inchi:
1S/C45H53NO14/c1-9-23(2)40(53)59-38-36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32-24(3)29(21-45(38,55)42(32,6)7)58-41(54)34(50)33(27-16-12-10-13-17-27)46-39(52)28-18-14-11-15-19-28/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)
SMILES:
CC=C(C(OC1C2(C(C(=C(C(OC(C(C(C3C=CC=CC=3)NC(C3C=CC=CC=3)=O)O)=O)C2)C)C(OC(=O)C)C(=O)C2(C1C1(C(CC2O)OC1)OC(=O)C)C)(C)C)O)=O)C

异三尖杉宁碱(173101-54-7)物化性质

实验特性

  • LogP : 3.96290
  • PSA : 224.78000
  • 熔点 : 232 ºC (分解)
  • 溶解度 : Insuluble (1.9E-3 g/L) (25 ºC),
  • 密度 : 1.36±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 831.34700
  • 氢键供体数量 : 4
  • 氢键受体数量 : 14
  • 可旋转化学键数量 : 14
  • 同位素质量 : 831.34660536g/mol
  • 重原子数量 : 60
  • 复杂度 : 1790
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 11
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 1
  • 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) : 2
  • 拓扑分子极性表面积 : 221Ų

异三尖杉宁碱(173101-54-7)推荐厂家 更多厂家(31)

异三尖杉宁碱(173101-54-7)参考资料

Reaxys RN:
PubChem CID: