U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry EPIMERIC
Molecular Formula C71H112N12O17S
Molecular Weight 1437.784
Optical Activity UNSPECIFIED
Defined Stereocenters 13 / 14
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Cysteinyl vedotin

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)[C@@H](O)C2=CC=CC=C2)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)CC(SC[C@H](N)C(O)=O)C4=O)C(C)C)C=C3)C(C)C

InChI

InChIKey=ZTRDRWJUUWOHKG-QOMYBZJDSA-N
InChI=1S/C71H112N12O17S/c1-15-43(8)60(52(98-13)36-55(85)82-35-23-27-51(82)62(99-14)44(9)63(88)75-45(10)61(87)47-24-18-16-19-25-47)80(11)68(93)58(41(4)5)79-66(91)59(42(6)7)81(12)71(97)100-38-46-29-31-48(32-30-46)76-64(89)50(26-22-33-74-70(73)96)77-65(90)57(40(2)3)78-54(84)28-20-17-21-34-83-56(86)37-53(67(83)92)101-39-49(72)69(94)95/h16,18-19,24-25,29-32,40-45,49-53,57-62,87H,15,17,20-23,26-28,33-39,72H2,1-14H3,(H,75,88)(H,76,89)(H,77,90)(H,78,84)(H,79,91)(H,94,95)(H3,73,74,96)/t43-,44+,45+,49-,50-,51-,52+,53?,57-,58-,59-,60-,61+,62+/m0/s1

HIDE SMILES / InChI

Molecular Formula C71H112N12O17S
Molecular Weight 1437.784
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 13 / 14
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
6603L01WUR
Record Status Validated (UNII)
Record Version