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Details

Stereochemistry ABSOLUTE
Molecular Formula C78H125N15O20S3
Molecular Weight 1689.111
Optical Activity UNSPECIFIED
Defined Stereocenters 14 / 14
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Dicysteinyl blivedotin

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)CSCCC(=O)N4CN(CN(C4)C(=O)CCSC[C@H](N)C(O)=O)C(=O)CCSC[C@H](N)C(O)=O)C(C)C)C=C3)C(C)C

InChI

InChIKey=KAGLOHRFMJADAW-CELSWSDYSA-N
InChI=1S/C78H125N15O20S3/c1-15-48(8)67(58(111-13)37-63(98)93-33-20-24-57(93)69(112-14)49(9)70(100)83-50(10)68(99)52-21-17-16-18-22-52)88(11)74(104)65(46(4)5)87-73(103)66(47(6)7)89(12)78(110)113-38-51-25-27-53(28-26-51)84-71(101)56(23-19-32-82-77(81)109)85-72(102)64(45(2)3)86-59(94)41-116-36-31-62(97)92-43-90(60(95)29-34-114-39-54(79)75(105)106)42-91(44-92)61(96)30-35-115-40-55(80)76(107)108/h16-18,21-22,25-28,45-50,54-58,64-69,99H,15,19-20,23-24,29-44,79-80H2,1-14H3,(H,83,100)(H,84,101)(H,85,102)(H,86,94)(H,87,103)(H,105,106)(H,107,108)(H3,81,82,109)/t48-,49+,50+,54-,55-,56-,57-,58+,64-,65-,66-,67-,68+,69+/m0/s1

HIDE SMILES / InChI

Molecular Formula C78H125N15O20S3
Molecular Weight 1689.111
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 14 / 14
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 19:44:08 GMT 2025
Edited
by admin
on Wed Apr 02 19:44:08 GMT 2025
Record UNII
5BGF9D8YHK
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Dicysteinyl blivedotin
Preferred Name English
Code System Code Type Description
FDA UNII
5BGF9D8YHK
Created by admin on Wed Apr 02 19:44:08 GMT 2025 , Edited by admin on Wed Apr 02 19:44:08 GMT 2025
PRIMARY
PUBCHEM
171390189
Created by admin on Wed Apr 02 19:44:08 GMT 2025 , Edited by admin on Wed Apr 02 19:44:08 GMT 2025
PRIMARY
Related Record Type Details
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