U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C27H20O18
Molecular Weight 632.4369
Optical Activity UNSPECIFIED
Additional Stereochemistry Yes
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0
Stereo Comments AXIAL, R,S

SHOW SMILES / InChI
Structure of CASTALIN

SMILES

OC[C@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C3=C(O)C(O)=C(O)C4=C3C(=O)O[C@H]([C@H]5OC(=O)C6=C([C@H]5O)C(O)=C(O)C(O)=C46)[C@@H]1O

InChI

InChIKey=PPUHUWSVCUJGTD-HNBYGWOQSA-N
InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2/t5-,14-,20-,23+,24+/m1/s1

HIDE SMILES / InChI

Molecular Formula C27H20O18
Molecular Weight 632.4369
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
BA7JCC4U52
Record Status Validated (UNII)
Record Version