38818-66-5 (15脱乙酰钙调素,15-Deacetylcalonectrin)

CAS号:
38818-66-5
中文名称:
15脱乙酰钙调素
英文名称:
15-Deacetylcalonectrin
分子式:
C17H24O5
分子量:
308.369465827942

15脱乙酰钙调素(38818-66-5)名称与标识符

名称

英文别名:
15-Deacetylcalonectrin;12,13-Epoxytrichothec-9-ene-3α,15-diol 3-acetate;15-O-Deacetylcalonectrin;15-Desacetylcalonectrin;15-Decalonectrin;Trichothec-9-ene-3,15-diol, 12,13-epoxy-, 3-acetate, (3alpha)-;CHEBI:157609;J91.943H;FP0;3.ALPHA.-ACETOXY-15-HYDROXY-12,13-EPOXYTRICHOTHECA-9-ENE;95N97KTI8K;DTXSID40192079;(3alpha)-15-hydroxy-12,13-epoxytrichothec-9-en-3-yl acetate;12,13-EPOXYTRICHOTHEC-9-ENE-3.ALPHA.,15-DIOL 3-ACETATE;UNII-95N97KTI8K;Trichothec-9-ene-3,15-diol, 12,13-epoxy-, 3-acetate, (3.alpha.)-;(3alpha)-12,13-Epoxytrichothec-9-ene-3,15-diol 3-acetate;Q27271802;38818-66-5;DTXCID00114570;3ALPHA-ACETOXY-15-HYDROXY-12,13-EPOXYTRICHOTHECA-9-ENE;15-Deacetycalonectrin;Spiro[2,5-methano-1-benzoxepin-10,2'-oxirane], trichothec-9-ene-3,15-diol deriv.;12,13-EPOXYTRICHOTHEC-9-ENE-3ALPHA,15-DIOL 3-ACETATE;2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro(oxirane-2,12'-tricyclo(7.2.1.02,7)dodecan)-5'-en-10'-yl acetate;((1R,2R,7R,9R,10R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro(8-oxatricyclo(7.2.1.02,7)dodec-5-ene-12,2'-oxirane)-10-yl) acetate;2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-10'-yl acetate;(1'r,2S,2'r,7'r,9'r,10'r)-2'-(Hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0,]dodecan]-5'-en-10'-yl acetic acid;[(1R,2R,7R,9R,10R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate;(1'r,2S,2'r,7'r,9'r,10'r)-2'-(Hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro(oxirane-2,12'-tricyclo(7.2.1.0,)dodecan)-5'-en-10'-yl acetic acid;Spiro(2,5-methano-1-benzoxepin-10,2'-oxirane), trichothec-9-ene-3,15-diol deriv.;

标识符

InChIKey:
DFPPNUOWRKIOKO-KWRZAIAESA-N
Inchi:
1S/C17H24O5/c1-10-4-5-16(8-18)13(6-10)22-14-12(21-11(2)19)7-15(16,3)17(14)9-20-17/h6,12-14,18H,4-5,7-9H2,1-3H3/t12-,13-,14-,15-,16-,17+/m1/s1
SMILES:
O1C[C@]21[C@H]1[C@@H](C[C@]2(C)[C@@]2(CO)CCC(C)=C[C@H]2O1)OC(C)=O

15脱乙酰钙调素(38818-66-5)物化性质

计算特性

  • 精确分子量 : 308.16237386g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 3
  • 同位素质量 : 308.16237386g/mol
  • 重原子数量 : 22
  • 复杂度 : 557
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 6
  • 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) : 0.6
  • 拓扑分子极性表面积 : 68.3Ų

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