107424-13-5 (通关藤皂苷B,Pregnan-20-one, 8,14-epoxy-3-[(O-β-D-glucopyranosyl-(1→4)-O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-arabino-hexopyranosyl)oxy]-11,12-bis[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-, (3β,5α,11α,12β,14β,17α)-)

CAS号:
107424-13-5
中文名称:
通关藤皂苷B
英文名称:
Pregnan-20-one, 8,14-epoxy-3-[(O-β-D-glucopyranosyl-(1→4)-O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-arabino-hexopyranosyl)oxy]-11,12-bis[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-, (3β,5α,11α,12β,14β,17α)-
分子式:
C51H78O19
分子量:
995.155603158417

通关藤皂苷B(107424-13-5)名称与标识符

名称

中文别名:
通关藤皂苷B;
英文别名:
4)-O-2,6-dideoxy-3-O-methyl-b-D-arabino-hexopyranosyl)oxy]-11,12-bis[(2-methyl-1-oxo-2-butenyl)oxy]-,[3b,5a,11a(E),12b(E),14b,17a]-;4)-O-2,6-dideoxy-3-O-methyl-b-D-arabino-hexopyranosyl)oxy]-11,12-bis[[(2E)-2-methyl-1-o;4)-O-2,6-dideoxy-3-O-methyl-b-D-arabino-hexopyranosyl)oxy]-11,12-bis[[(2E)-2-methyl-1-oxo-2-b;4)-O-2,6-dideoxy-3-O-methyl-b-D-arabino-hexopyranosyl)oxy]-11,12-bis[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-,(3b,5a,11a,12b,14b,17a)-;4)-O-6-deoxy-3-O-methyl-b-D-allopyranosyl-(1®Pregnan-20-one, 8,14-epoxy-3-[(O-β-D-glucopyranosyl-(1→4)-O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-arabino-hexopyranosyl)oxy]-11,12-bis[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-, (3β,5α,11α,12β,14β,17α)-;Tenacissoside B;

标识符

InChIKey:
JDMTZOJCBRPKNH-UHFFFAOYSA-N
Inchi:
1S/C51H78O19/c1-12-23(3)44(58)66-41-42-48(8)17-15-29(20-28(48)14-18-50(42)51(70-50)19-16-30(25(5)53)49(51,9)43(41)69-45(59)24(4)13-2)64-33-21-31(60-10)38(26(6)62-33)67-47-37(57)40(61-11)39(27(7)63-47)68-46-36(56)35(55)34(54)32(22-52)65-46/h12-13,26-43,46-47,52,54-57H,14-22H2,1-11H3
SMILES:
CC12C(CCC31OC13CCC3CC(OC4OC(C)C(OC5OC(C)C(OC6C(C(O)C(O)C(CO)O6)O)C(OC)C5O)C(OC)C4)CCC3(C)C1C(OC(=O)C(C)=CC)C2OC(=O)C(C)=CC)C(=O)C

通关藤皂苷B(107424-13-5)物化性质

计算特性

  • 氢键供体数量 : 5
  • 氢键受体数量 : 19
  • 重原子数量 : 70
  • 疏水参数计算参考值(XlogP) : 3.034

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