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Substance Name: Castanopsiniin A
RN: 116808-44-7
InChIKey: USPKAGJBZAFJHG-RYAQYOPCSA-N

Molecular Formula

  • C44-H54-O14

Molecular Weight

  • 806.897
 
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Names and Synonyms

Results Name

  • Castanopsiniin A

Synonyms

  • (2alpha,3beta(R),4alpha)-3,23-((4,4',5,5',6,6'-Hexahydroxy(1,1'-biphenyl)-2,2'-diyl)bis(carbonyloxy))-2,24-dihydroxyolean-12-en-28-oic acid
  • 3,23-((4,4',5,5',6,6'-Hexahydroxy(1,1'-biphenyl)-2,2'-diyl)bis(carbonyloxy))-2,24-dihydroxyolean-12-en-28-oic acid (2alpha,3beta(R),4alpha)-
  • Castanopsiniin A

Systematic Name

  • Olean-12-en-28-oic acid, 3,23-((4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)bis(carbonyloxy))-2,24-dihydroxy-, (2alpha,3beta(R),4alpha)-

Registry Numbers

CAS Registry Number

  • 116808-44-7

System Generated Number

  • 0116808447

Structure Descriptors

InChI

1S/C44H54O14/c1-39(2)10-12-43(38(55)56)13-11-41(4)22(23(43)16-39)6-7-27-40(3)17-26(48)35-44(18-45,28(40)8-9-42(27,41)5)19-57-36(53)20-14-24(46)31(49)33(51)29(20)30-21(37(54)58-35)15-25(47)32(50)34(30)52/h6,14-15,23,26-28,35,45-52H,7-13,16-19H2,1-5H3,(H,55,56)/t23-,26-,27-,28?,35-,40-,41-,42-,43+,44-/m1/s1

InChIKey

USPKAGJBZAFJHG-RYAQYOPCSA-N

Smiles

C1[C@H]([C@@H]2[C@@](COC(=O)c3c(c(c(c(c3)O)O)O)c3c(cc(c(c3O)O)O)C(=O)O2)(CO)[C@@H]2CC[C@@]3(C)[C@]4(C)CC[C@@]5(C(=O)O)CCC(C)(C)C[C@H]5C4=CC[C@H]3[C@@]12C)O