26833-86-3 (异三尖杉酯碱,Isoharringtonine)

CAS号:
26833-86-3
中文名称:
异三尖杉酯碱
英文名称:
Isoharringtonine
分子式:
C28H37NO9
分子量:
531.594689130783

异三尖杉酯碱(26833-86-3)名称与标识符

名称

中文别名:
异三尖杉酯碱;
英文别名:
Isoharringtonine;(2R,3S)-2,3-Dihydroxy-2-(3-methylbutyl)butanedioic acid 4-methyl 1-(3-deoxycephalotaxin-3-yl) ester;Cephalotaxine,3-[4-methyl (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate];(2R,3S)-2,3-dihydroxy-2-(3-methyl-butyl)-succinic acid 1-((3aR)-2-methoxy-(3arC4,14bc)-1,5,6,8,9,14b-hexahydro-4H-cyclopenta[b][1,3]dioxolo[4',5':4,5]benzo[1,2-d]pyrrolo[1,2-a]azepin-1t-yl) ester 4-methyl ester;4-Methylcephalotaxine 2,3-dihydroxy-2-(3-methylbutyl)butanedioate ester;AC1Q5YH8;Cephalotaxine, 4-methyl;Cephalotaxine, 4-methyl-2,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester), (3-(2R,3S))-;iso-harringtonine;NSC141634;CS-0226965;CHEMBL1969433;SCHEMBL14698126;DTXSID401316729;Cephalotaxine, 4-methyl (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester);1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate;Cephalotaxine, 4-methyl 2,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester), (3(2R,3S))-;NSC-141634;NSC 141634;NCI60_000918;Cephalotaxine,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester), [3(2R,3S)]-;26833-86-3;Cephalotaxine,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester);O1-(methoxy[?]yl) O4-methyl (2R,3S)-2,3-dihydroxy-2-isopentyl-butanedioate;1-O-[(2S, 3S, 6R)-4-methoxy-16, 18-dioxa-10-azapentacyclo[11.7.0.02, 6.06, 10.015, 19]icosa-1(20), 4, 13, 15(19)-tetraen-3-yl] 4-O-methyl (2R, 3S)-2, 3-dihydroxy-2-(3-methylbutyl)butanedioate;HY-N9954;Cephalotaxine,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester),[3(2R,3S)]-;

标识符

InChIKey:
CAOHZEUEVKYHPF-XWHOPEMDSA-N
Inchi:
1S/C28H37NO9/c1-16(2)6-9-28(33,24(30)25(31)35-4)26(32)38-23-21(34-3)14-27-8-5-10-29(27)11-7-17-12-19-20(37-15-36-19)13-18(17)22(23)27/h12-14,16,22-24,30,33H,5-11,15H2,1-4H3/t22-,23-,24-,27+,28-/m1/s1
SMILES:
O(C([C@]([C@@H](C(=O)OC)O)(CCC(C)C)O)=O)[C@@H]1C(=C[C@]23CCCN2CCC2C=C4C(=CC=2[C@@H]31)OCO4)OC

异三尖杉酯碱(26833-86-3)物化性质

实验特性

  • LogP : 1.98440
  • PSA : 123.99000
  • 折射率 : 1.6290 (estimate)
  • 沸点 : 610.6°C (rough estimate)
  • 熔点 : 70.75°C
  • 闪点 : 336.3°C
  • 密度 : 1.2566 (rough estimate)

计算特性

  • 精确分子量 : 531.24700
  • 氢键供体数量 : 2
  • 氢键受体数量 : 10
  • 可旋转化学键数量 : 10
  • 同位素质量 : 531.247
  • 重原子数量 : 38
  • 复杂度 : 939
  • 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 : 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) : 1.3
  • 拓扑分子极性表面积 : 124A^2