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Details

Stereochemistry ABSOLUTE
Molecular Formula C33H30O16
Molecular Weight 682.5817
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of SILIBININ A DIHEMISUCCINATE

SMILES

COC1=C(O)C=CC(=C1)[C@H]2OC3=C(O[C@@H]2COC(=O)CCC(O)=O)C=CC(=C3)[C@H]4OC5=CC(O)=CC(O)=C5C(=O)[C@@H]4OC(=O)CCC(O)=O

InChI

InChIKey=JXTPWYSSFFOISU-BMSWWXRLSA-N
InChI=1S/C33H30O16/c1-44-21-10-15(2-4-18(21)35)31-24(14-45-27(41)8-6-25(37)38)46-20-5-3-16(11-22(20)47-31)32-33(49-28(42)9-7-26(39)40)30(43)29-19(36)12-17(34)13-23(29)48-32/h2-5,10-13,24,31-36H,6-9,14H2,1H3,(H,37,38)(H,39,40)/t24-,31-,32-,33+/m1/s1

HIDE SMILES / InChI

Molecular Formula C33H30O16
Molecular Weight 682.5817
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
53N75P67NW
Record Status Validated (UNII)
Record Version