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Details

Stereochemistry EPIMERIC
Molecular Formula C60H84N8O20S
Molecular Weight 1269.416
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Cysteinyl samrotecan

SMILES

CC[C@@]1(O)C(=O)OCC2=C1C=C3N(CC4=C5CCCC6=C5C(=CC=C6NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN7C(=O)CC(SC[C@H](N)C(O)=O)C7=O)C(C)C)N=C34)C2=O

InChI

InChIKey=REAYKXFFPHTHMW-KOKFKPPGSA-N
InChI=1S/C60H84N8O20S/c1-5-60(79)42-31-46-53-40(33-68(46)56(74)41(42)34-88-59(60)78)38-7-6-8-39-44(9-10-45(64-53)51(38)39)65-54(72)37(4)63-55(73)52(36(2)3)66-49(70)12-15-80-17-19-82-21-23-84-25-27-86-29-30-87-28-26-85-24-22-83-20-18-81-16-13-62-48(69)11-14-67-50(71)32-47(57(67)75)89-35-43(61)58(76)77/h9-10,31,36-37,43,47,52,79H,5-8,11-30,32-35,61H2,1-4H3,(H,62,69)(H,63,73)(H,65,72)(H,66,70)(H,76,77)/t37-,43-,47?,52-,60-/m0/s1

HIDE SMILES / InChI

Molecular Formula C60H84N8O20S
Molecular Weight 1269.416
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 4 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 10:06:27 GMT 2025
Edited
by admin
on Wed Apr 02 10:06:27 GMT 2025
Record UNII
ZJ5SH7K3UK
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Cysteinyl samrotecan
Preferred Name English
Code System Code Type Description
PUBCHEM
171389997
Created by admin on Wed Apr 02 10:06:27 GMT 2025 , Edited by admin on Wed Apr 02 10:06:27 GMT 2025
PRIMARY
FDA UNII
ZJ5SH7K3UK
Created by admin on Wed Apr 02 10:06:27 GMT 2025 , Edited by admin on Wed Apr 02 10:06:27 GMT 2025
PRIMARY