U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

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 CYSTEINE-VC-MMAE

SMILES

[H][C@]([C@@H](C)CC)([C@@H](CC(=O)N1CCC[C@@]1([H])[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
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 13 / 14
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 06:43:36 UTC 2023
Edited
by admin
on Sat Dec 16 06:43:36 UTC 2023
Record UNII
6603L01WUR
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CYSTEINE-VC-MMAE
Common Name English
Code System Code Type Description
FDA UNII
6603L01WUR
Created by admin on Sat Dec 16 06:43:36 UTC 2023 , Edited by admin on Sat Dec 16 06:43:36 UTC 2023
PRIMARY
PUBCHEM
132471209
Created by admin on Sat Dec 16 06:43:36 UTC 2023 , Edited by admin on Sat Dec 16 06:43:36 UTC 2023
PRIMARY
Related Record Type Details
CONJUGATE->CONJUGATE COMPONENT
CONJUGATE->CONJUGATE COMPONENT
CONJUGATE->CONJUGATE COMPONENT