90332-64-2 (7-木糖基-10-去乙酰基三尖杉宁碱,(2α,5β,7β,10β,13α)-4-Acetoxy-1,10-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-{[(2E)-2-methyl-2-butenoyl]amino}-3-phenylpropanoyl]oxy}-9-oxo-7-(β-D-xylopyranosyloxy)-5,20-epoxytax-11-en-2-y l benzoate)

CAS号:
90332-64-2
中文名称:
7-木糖基-10-去乙酰基三尖杉宁碱
英文名称:
(2α,5β,7β,10β,13α)-4-Acetoxy-1,10-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-{[(2E)-2-methyl-2-butenoyl]amino}-3-phenylpropanoyl]oxy}-9-oxo-7-(β-D-xylopyranosyloxy)-5,20-epoxytax-11-en-2-y l benzoate
分子式:
C48H59NO17
分子量:
921.978575944901
植物源:

7-木糖基-10-去乙酰基三尖杉宁碱(90332-64-2)名称与标识符

名称

中文别名:
7-木糖基-10-去乙酰基三尖杉宁碱;7-木糖基-10-去乙酰基紫杉醇B;
英文别名:
(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-6,11-dihydroxy-9-(((2R,3S)-2-hydroxy-3-((E)-2-methylbut-2-enamido)-3-phenylpropanoyl)oxy)-4a,8,13,13-tetramethyl-5-oxo-4-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate;7-Xylosyl-10-deacetyltaxol B;10-Deacetyl-7-xylosyltaxol B;10-Deacetylcephalomannine 7-xyloside;7-Xylosyl-10-deacetylcephalomannine;[ "7-Xylosyl-10-deacetylcephalomannine" ];(2α,5β,7β,10β,13α)-4-Acetoxy-1,10-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-{[(2E)-2-methyl-2-butenoyl]amin;7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete, benzenepropanoic acid deriv. (ZCI);Benzenepropanoic acid, α-hydroxy-β-[(2-methyl-1-oxo-2-butenyl)amino]-, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-6,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-4-(β-D-xylopyranosyloxy)-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2aα,4β,4aβ,6β,9a[αR*,βS*(E)],11α,12α,12aα,12bα]]- (ZCI);Benzenepropanoic acid, α-hydroxy-β-[[(2E)-2-methyl-1-oxo-2-butenyl]amino]-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-6,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-4-(β-D-xylopyranosyloxy)-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)- (9CI);10-Deacetyl-7-xylosylcephalomannine;7-β-Xylosyl-10-deacetylcephalomannine;7-xylosyl-10-deacetyl-taxol B;DTXSID601309623;HY-N7776;CHEMBL3398370;CS-0137310;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;90332-64-2;AKOS040760248;YAOWLIDDDUBAEI-ZVZSAYPQSA-N;DA-49990;DEACETYL-7-XYLOSYLCEPHALOMANNINE, 10-(RG);

标识符

InChIKey:
YAOWLIDDDUBAEI-ZVZSAYPQSA-N
Inchi:
1S/C48H59NO17/c1-8-23(2)41(57)49-33(26-15-11-9-12-16-26)36(54)43(59)63-29-20-48(60)40(65-42(58)27-17-13-10-14-18-27)38-46(7,39(56)35(53)32(24(29)3)45(48,5)6)30(19-31-47(38,22-62-31)66-25(4)50)64-44-37(55)34(52)28(51)21-61-44/h8-18,28-31,33-38,40,44,51-55,60H,19-22H2,1-7H3,(H,49,57)/b23-8+/t28-,29+,30+,31-,33+,34+,35-,36-,37-,38+,40+,44+,46-,47+,48-/m1/s1
SMILES:
O([C@@]12CO[C@@H]1C[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@]1(C([C@@H](C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C4C=CC=CC=4)NC(=O)/C(/C)=C/C)C[C@]([C@H]([C@H]21)OC(C1C=CC=CC=1)=O)(O)C3(C)C)O)=O)C)C(=O)C

7-木糖基-10-去乙酰基三尖杉宁碱(90332-64-2)物化性质

实验特性

  • LogP : 1.67150
  • PSA : 274.14000
  • 沸点 : 1041.3±65.0 °C at 760 mmHg
  • 蒸气压 : 0.0±0.3 mmHg at 25°C
  • 闪点 : 583.5±34.3 °C
  • 溶解度 : Insuluble (1.1E-3 g/L) (25 ºC),
  • 颜色与性状 : Powder
  • 密度 : 1.43±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 921.37800
  • 氢键供体数量 : 7
  • 氢键受体数量 : 17
  • 可旋转化学键数量 : 14
  • 同位素质量 : 921.37829941g/mol
  • 重原子数量 : 66
  • 复杂度 : 1940
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 15
  • 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) : -0.1
  • 拓扑分子极性表面积 : 274

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7-木糖基-10-去乙酰基三尖杉宁碱(90332-64-2)参考资料

Reaxys RN:
PubChem CID: