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Details

Stereochemistry ABSOLUTE
Molecular Formula C46H60FN3O13
Molecular Weight 881.9793
Optical Activity UNSPECIFIED
Defined Stereocenters 12 / 12
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of TESETAXEL

SMILES

[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]4(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C5=NC=CC=C5F)C(C)=C([C@H]6O[C@@H](CN(C)C)O[C@H]6[C@]1(C)CC[C@H]7OC[C@@]27OC(C)=O)C4(C)C

InChI

InChIKey=MODVSQKJJIBWPZ-VLLPJHQWSA-N
InChI=1S/C46H60FN3O13/c1-24-28(58-40(54)34(52)33(32-27(47)17-14-20-48-32)49-41(55)63-42(3,4)5)21-46(56)38(61-39(53)26-15-12-11-13-16-26)36-44(8,19-18-29-45(36,23-57-29)62-25(2)51)37-35(31(24)43(46,6)7)59-30(60-37)22-50(9)10/h11-17,20,28-30,33-38,52,56H,18-19,21-23H2,1-10H3,(H,49,55)/t28-,29+,30+,33-,34+,35+,36-,37+,38-,44+,45-,46+/m0/s1

HIDE SMILES / InChI

Molecular Formula C46H60FN3O13
Molecular Weight 881.9793
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 11 / 12
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
UG97LO5M8Y
Record Status Validated (UNII)
Record Version