(+)-(7R,7'R,7''R,7'''R,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''',5,5'-hexamethoxy-7,9':7',9-diepoxy-4,8'':4',8'''-bisoxy-8,8'-dineolignan-7'',7''',9'',9'''-tetraol (Q27136106)

CHEBI:67637 (English)

(+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''',5,5'-hexamethoxy-7,9':7',9-diepoxy-4,8'':4',8'''-bisoxy-8,8'-dineolignan-7'',7''',9'',9'''-tetraol

7 October 2016

stereoisomer of

1 reference

based on heuristic

inferred from InChI

(+)-(7R,7'R,7''R,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''',5,5'-hexamethoxy-7,9':7',9-diepoxy-4,8'':4',8'''-bisoxy-8,8'-dineolignan-7'',7''',9'',9'''-tetraol

1 reference

based on heuristic

inferred from InChI

chemical formula

C₄₂H₅₀O₁₆

1 reference

CHEBI:67637 (English)

7 October 2016

canonical SMILES

COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC(CO)C(C6=C(C(=CC=C6)O)OC)O)OC

1 reference

CHEBI:67637 (English)

7 October 2016

isomeric SMILES

COC1=CC(=CC(=C1O[C@@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@@H](CO)[C@@H](C6=C(C(=CC=C6)O)OC)O)OC

1 reference

CHEBI:67637 (English)

InChI=1S/C42H50O16/c1-49-29-12-21(10-11-27(29)45)36(47)34(17-43)57-41-30(50-2)13-22(14-31(41)51-3)38-25-19-56-39(26(25)20-55-38)23-15-32(52-4)42(33(16-23)53-5)58-35(18-44)37(48)24-8-7-9-28(46)40(24)54-6/h7-16,25-26,34-39,43-48H,17-20H2,1-6H3/t25-,26-,34+,35+,36-,37-,38+,39+/m1/s1

7 October 2016

Identifiers

InChI

1 reference

CHEBI:67637 (English)

NQKMDFWGODIBLN-HMGMMLPRSA-N

7 October 2016

InChIKey

2 references

CHEBI:67637 (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(1R,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1R,2S)-1,3-Dihydroxy-1-(3-hydroxy-2-methoxyphenyl)-2-propanyl]oxy}-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy- (English)

7 October 2016

2 references

CHEBI:67637 (English)

matched by identifier from

7 October 2016

InChIKey

NQKMDFWGODIBLN-HMGMMLPRSA-N

ChEBI ID

67637

mapping relation type

2 references

(+)-(7R,7'R,7''R,7'''R,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''',5,5'-hexamethoxy-7,9':7',9-diepoxy-4,8'':4',8'''-bisoxy-8,8'-dineolignan-7'',7''',9'',9'''-tetraol (English)