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Details

Stereochemistry ABSOLUTE
Molecular Formula C35H56N6O5
Molecular Weight 640.8563
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CEMADOTIN

SMILES

CC(C)[C@H](NC(=O)[C@H](C(C)C)N(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC3=CC=CC=C3

InChI

InChIKey=XSAKVDNHFRWJKS-IIZANFQQSA-N
InChI=1S/C35H56N6O5/c1-22(2)28(37-32(43)29(23(3)4)38(7)8)34(45)39(9)30(24(5)6)35(46)41-20-14-18-27(41)33(44)40-19-13-17-26(40)31(42)36-21-25-15-11-10-12-16-25/h10-12,15-16,22-24,26-30H,13-14,17-21H2,1-9H3,(H,36,42)(H,37,43)/t26-,27-,28-,29-,30-/m0/s1

HIDE SMILES / InChI

Molecular Formula C35H56N6O5
Molecular Weight 640.8563
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 17:08:38 UTC 2023
Edited
by admin
on Sat Dec 16 17:08:38 UTC 2023
Record UNII
6SQ8M7ZSFV
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CEMADOTIN
INN   WHO-DD  
INN  
Official Name English
cemadotin [INN]
Common Name English
NSC-D-669356
Code English
Cemadotin [WHO-DD]
Common Name English
Classification Tree Code System Code
NCI_THESAURUS C67422
Created by admin on Sat Dec 16 17:08:38 UTC 2023 , Edited by admin on Sat Dec 16 17:08:38 UTC 2023
Code System Code Type Description
SMS_ID
100000082045
Created by admin on Sat Dec 16 17:08:38 UTC 2023 , Edited by admin on Sat Dec 16 17:08:38 UTC 2023
PRIMARY
PUBCHEM
9812632
Created by admin on Sat Dec 16 17:08:38 UTC 2023 , Edited by admin on Sat Dec 16 17:08:38 UTC 2023
PRIMARY
NCI_THESAURUS
C75875
Created by admin on Sat Dec 16 17:08:38 UTC 2023 , Edited by admin on Sat Dec 16 17:08:38 UTC 2023
PRIMARY
INN
7399
Created by admin on Sat Dec 16 17:08:38 UTC 2023 , Edited by admin on Sat Dec 16 17:08:38 UTC 2023
PRIMARY
FDA UNII
6SQ8M7ZSFV
Created by admin on Sat Dec 16 17:08:38 UTC 2023 , Edited by admin on Sat Dec 16 17:08:38 UTC 2023
PRIMARY
CAS
159776-69-9
Created by admin on Sat Dec 16 17:08:38 UTC 2023 , Edited by admin on Sat Dec 16 17:08:38 UTC 2023
PRIMARY
ChEMBL
CHEMBL2104387
Created by admin on Sat Dec 16 17:08:38 UTC 2023 , Edited by admin on Sat Dec 16 17:08:38 UTC 2023
PRIMARY
EPA CompTox
DTXSID70166723
Created by admin on Sat Dec 16 17:08:38 UTC 2023 , Edited by admin on Sat Dec 16 17:08:38 UTC 2023
PRIMARY
EVMPD
SUB07438MIG
Created by admin on Sat Dec 16 17:08:38 UTC 2023 , Edited by admin on Sat Dec 16 17:08:38 UTC 2023
PRIMARY
MESH
C094621
Created by admin on Sat Dec 16 17:08:38 UTC 2023 , Edited by admin on Sat Dec 16 17:08:38 UTC 2023
PRIMARY
Related Record Type Details
SALT/SOLVATE -> PARENT
PARENT -> DERIVATIVE
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ACTIVE MOIETY