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Details

Stereochemistry ABSOLUTE
Molecular Formula C42H38O15
Molecular Weight 782.7421
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DEMETHYLEPIPODOPHYLLOTOXIN DIMER

SMILES

[H][C@]12COC(=O)[C@]1([H])[C@H](C3=CC(OC)=C(O)C(OC)=C3)C4=CC5=C(OCO5)C=C4[C@H]2O[C@@H]6C7=C(C=C8OCOC8=C7)[C@@H](C9=CC(OC)=C(O)C(OC)=C9)[C@@]%10([H])C(=O)OC[C@]6%10[H]

InChI

InChIKey=IOELONNQNUKERI-HWAYPEASSA-N
InChI=1S/C42H38O15/c1-47-29-5-17(6-30(48-2)37(29)43)33-19-9-25-27(55-15-53-25)11-21(19)39(23-13-51-41(45)35(23)33)57-40-22-12-28-26(54-16-56-28)10-20(22)34(36-24(40)14-52-42(36)46)18-7-31(49-3)38(44)32(8-18)50-4/h5-12,23-24,33-36,39-40,43-44H,13-16H2,1-4H3/t23-,24-,33+,34+,35-,36-,39+,40+/m0/s1

HIDE SMILES / InChI

Molecular Formula C42H38O15
Molecular Weight 782.7421
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 8 / 8
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
9MGA5DV6CG
Record Status Validated (UNII)
Record Version