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Details

Stereochemistry ABSOLUTE
Molecular Formula C21H22O9
Molecular Weight 418.394
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of NEOISOLIQUIRITINE

SMILES

OC[C@H]1O[C@@H](OC2=CC(O)=C(C=C2)C(=O)\C=C\C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChIKey=XQWFHGOIUZFQPJ-LXGDFETPSA-N
InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1

HIDE SMILES / InChI

Molecular Formula C21H22O9
Molecular Weight 418.394
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
3TQG647UAN
Record Status Validated (UNII)
Record Version