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Details

Stereochemistry ABSOLUTE
Molecular Formula C30H46O9
Molecular Weight 550.6808
Optical Activity UNSPECIFIED
Defined Stereocenters 14 / 14
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of GITOXIGENIN 3-O-.BETA.-D-DIGITALOSIDE

SMILES

CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H]([C@@H](O)C[C@]45O)C6=CC(=O)OC6)C2)[C@@H]1O

InChI

InChIKey=CPFNIKYEDJFRAT-RVPZLBNISA-N
InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-7-9-28(2)17(12-18)5-6-20-19(28)8-10-29(3)23(16-11-22(32)37-14-16)21(31)13-30(20,29)35/h11,15,17-21,23-27,31,33-35H,5-10,12-14H2,1-4H3/t15-,17-,18+,19+,20-,21+,23+,24+,25-,26+,27+,28+,29-,30+/m1/s1

HIDE SMILES / InChI

Molecular Formula C30H46O9
Molecular Weight 550.6808
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 14 / 14
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
P5SQ9U79A5
Record Status Validated (UNII)
Record Version