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Details

Stereochemistry ABSOLUTE
Molecular Formula C76H120N8O21S
Molecular Weight 1513.872
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 3
Charge 0

SHOW SMILES / InChI
Structure of Cysteinyl entudotin

SMILES

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)CC2=CC=CC=C2)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC(C(=O)NCCOCCOCCO\N=C(/C)CC\C(C)=C\CC\C(C)=C\CSC[C@H](N)C(O)=O)=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)C(C)C

InChI

InChIKey=OUONKCWQAFYYFE-QRWCQUHISA-N
InChI=1S/C76H120N8O21S/c1-16-49(8)63(59(98-14)42-60(85)84-33-21-26-57(84)67(99-15)52(11)69(89)79-51(10)40-53-24-18-17-19-25-53)82(12)72(92)61(45(2)3)80-71(91)62(46(4)5)83(13)76(97)102-43-54-29-30-58(104-75-66(88)64(86)65(87)68(105-75)74(95)96)55(41-54)70(90)78-32-34-100-35-36-101-37-38-103-81-50(9)28-27-47(6)22-20-23-48(7)31-39-106-44-56(77)73(93)94/h17-19,22,24-25,29-31,41,45-46,49,51-52,56-57,59,61-68,75,86-88H,16,20-21,23,26-28,32-40,42-44,77H2,1-15H3,(H,78,90)(H,79,89)(H,80,91)(H,93,94)(H,95,96)/b47-22+,48-31+,81-50+/t49-,51+,52+,56-,57-,59+,61-,62-,63-,64-,65-,66+,67+,68-,75+/m0/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
Cysteinyl entudotin
Preferred Name English
Code System Code Type Description
FDA UNII
U2RP8JLR5K
Created by admin on Wed Apr 02 20:00:03 GMT 2025 , Edited by admin on Wed Apr 02 20:00:03 GMT 2025
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