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Substance Name: Isohirtellin C
RN: 143201-46-1
InChIKey: VLGWWDSHLSYKKP-UHFFFAOYSA-N

Molecular Formula

  • C82-H56-O52

Molecular Weight

  • 1873.2924
 
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Names and Synonyms

Results Name

  • Isohirtellin C

Synonym

  • Isohirtellin C

Systematic Name

  • beta-D-Allopyranose, cyclic 4,6-((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate)-2-(2-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate) 1-(3-(6-carboxy-2,3,4-trihydroxyphenoxy)-4,5-dihydroxybenzoate) 3-(3,4,5-trihydroxybenzoate), cyclic-21:1-2-ester with beta-D-glucopyranose cyclic-4,6-((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate)-3-(3,4,5-trihydroxybenzoate)

Registry Numbers

CAS Registry Number

  • 143201-46-1

System Generated Number

  • 0143201461

Structure Descriptors

InChI

1S/C82H56O52/c83-27-1-17(2-28(84)47(27)95)71(111)129-67-65-41(15-121-75(115)21-9-33(89)51(99)57(105)43(21)45-23(77(117)127-65)11-35(91)53(101)59(45)107)125-81-69(67)131-79(119)25-13-37(93)55(103)61(109)63(25)123-40-8-20(6-32(88)50(40)98)74(114)134-82-70(132-80(120)26-14-38(94)56(104)62(110)64(26)124-39-7-19(73(113)133-81)5-31(87)49(39)97)68(130-72(112)18-3-29(85)48(96)30(86)4-18)66-42(126-82)16-122-76(116)22-10-34(90)52(100)58(106)44(22)46-24(78(118)128-66)12-36(92)54(102)60(46)108/h1-14,41-42,65-70,81-110H,15-16H2

InChIKey

VLGWWDSHLSYKKP-UHFFFAOYSA-N

Smiles

c1c2cc(c(c1O)O)Oc3c(cc(c(c3O)O)O)C(=O)OC4C(C5C(COC(=O)c6cc(c(c(c6-c7c(cc(c(c7O)O)O)C(=O)O5)O)O)O)OC4OC(=O)c8cc(c(c(c8)Oc9c(cc(c(c9O)O)O)C(=O)OC1C(C3C(COC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)O)C(=O)O3)O)O)O)OC1OC2=O)OC(=O)c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O