24312-00-3 (栗木鞣花素,Castalagin)

栗木鞣花素(24312-00-3)名称与标识符

名称

中文别名:
栗木鞣花素;
英文别名:
Castalagin;(-)-Vasicin;(-)-vasicine;(-)-vermiculine;(-)-vescalagin;(R)-1,2,3,9-tetrahydro-pyrrolo[2,1-b]quinazolin-3-ol;AC1L9DO5;C10733;CTK0A4496;I14-15409;STOCK1N-54068;(33β)-Vescalagin;NSC 297535;UNII-BZ58QSX2MQ;NSC297812;NSC-297535;DTXSID201029283;BZ58QSX2MQ;7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone;CHEMBL607711;CE78QAZ4U2;Vescalagin (Castalagin);Q5049581;NSC-297812;NS00094561;Vescalagin, (33beta)-;NSC297535;36001-47-5;NSC 297812;7, 8, 9, 12, 13, 14, 25, 26, 27, 30, 31, 32, 35, 36, 37, 46-hexadecahydroxy-3, 18, 21, 41, 43-pentaoxanonacyclo[27.13.3.138, 42.02, 20.05, 10.011, 16.023, 28.033, 45.034, 39]hexatetraconta-5, 7, 9, 11, 13, 15, 23, 25, 27, 29(45), 30, 32, 34(39), 35, 37-pentadecaene-4, 17, 22, 40, 44-pentone;Vescalagin;24312-00-3;UNII-CE78QAZ4U2;SCHEMBL12477174;CHEMBL451228;32H-29,5,9-(EPOXYETHANYLYLIDYNE)-1,30-METHANO-14H,16H-DIBENZO(H,O)DIBENZO(7,8:9,10)(1,5)DIOXACYCLOUNDECINO(3,2-B)(1,6)DIOXACYCLOHEPTADECIN-14,18,27,32,35-PENTONE, 15A,28A,29,30-TETRAHYDRO-2,3,4,6,7,8,10,11,12,20,21,22,23,24,25,33-HEXADECAHYDROXY-, STEREOISOMER;SCHEMBL18779101;(1R,2R,20R,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-Hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone;STEREOISOMER OF 15A,28A,29,30-TETRAHYDRO-2,3,4,6,7,8,10,11,12,20,21,22,23,24,25,33-HEXADECAHYDROXY-32H-29,5,9-(EPOXYETHANYLYLIDYNE)-1,30-METHANO-14H,16H-DIBENZO(H,O)DIBENZO(7,8:9,10)(1,5)DIOXACYCLOUNDECINO(3,2-B)(1,6)DIOXACYCLOHEPTADECIN-14,18,27,32,35-PENTONE;1-EPI-CASTALAGIN;

标识符

InChIKey:
UDYKDZHZAKSYCO-UHFFFAOYSA-N
Inchi:
1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2
SMILES:
O1C(C2C3=C(C(=C(C=2C(C1C1C2C(COC(C4C=C(C(=C(C=4C4C(=C(C(=CC=4C(=O)O2)O)O)O)O)O)O)=O)OC(C2C=C(C(=C(C=2C2=C(C(=C(C3=C2C(=O)O1)O)O)O)O)O)O)=O)O)O)O)O)=O

栗木鞣花素(24312-00-3)物化性质

实验特性

  • LogP : 1.31800
  • PSA : 455.18000

计算特性

  • 精确分子量 : 934.07100
  • 氢键供体数量 : 16
  • 氢键受体数量 : 26
  • 可旋转化学键数量 : 0
  • 同位素质量 : 934.07123093g/mol
  • 重原子数量 : 67
  • 复杂度 : 1960
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 5
  • 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) : 0.9
  • 拓扑分子极性表面积 : 455Ų

栗木鞣花素(24312-00-3)安全信息

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