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Substance Name: Isorugosin E
RN: 135436-51-0
InChIKey: DKYBOMBXUDTZAQ-UHFFFAOYSA-N

Molecular Formula

  • C75-H54-O48

Molecular Weight

  • 1723.2036
 
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Names and Synonyms

Results Name

  • Isorugosin E

Synonym

  • Isorugosin E

Systematic Name

  • D-Glucose, cyclic 4-2:6-2'-((1S)-4-(6-(((4,6-O-(((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)dicarbonyl)-2,3-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl)oxy)carbonyl)-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 2,3-bis(3,4,5-trihydroxybenzoate)

Registry Numbers

CAS Registry Number

  • 135436-51-0

System Generated Number

  • 0135436510

Structure Descriptors

InChI

1S/C75H54O48/c76-14-40(116-66(104)17-1-26(77)46(90)27(78)2-17)62(119-67(105)18-3-28(79)47(91)29(80)4-18)61-38(89)15-113-70(108)21-9-34(85)51(95)56(100)43(21)45-24(73(111)118-61)13-39(54(98)58(45)102)115-60-25(12-37(88)53(97)59(60)103)74(112)123-75-65(122-69(107)20-7-32(83)49(93)33(84)8-20)64(121-68(106)19-5-30(81)48(92)31(82)6-19)63-41(117-75)16-114-71(109)22-10-35(86)50(94)55(99)42(22)44-23(72(110)120-63)11-36(87)52(96)57(44)101/h1-14,38,40-41,61-65,75,77-103H,15-16H2

InChIKey

DKYBOMBXUDTZAQ-UHFFFAOYSA-N

Smiles

c1c(cc(c(c1O)O)O)C(=O)OC2C3C(COC(=O)c4cc(c(c(c4-c5c(cc(c(c5O)O)O)C(=O)O3)O)O)O)OC(C2OC(=O)c6cc(c(c(c6)O)O)O)OC(=O)c7cc(c(c(c7Oc8cc9c(c(c8O)O)-c1c(cc(c(c1O)O)O)C(=O)OCC(C(OC9=O)C(C(C=O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)O)O)O)O