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Details

Stereochemistry ABSOLUTE
Molecular Formula C46H73N13O11S2.C2H4O2
Molecular Weight 1108.334
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of SELEPRESSIN ACETATE

SMILES

CC(O)=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC(N)=O)NC1=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O

InChI

InChIKey=RVMLOQIWCGHCAO-ZKEJFRHHSA-N
InChI=1S/C46H73N13O11S2.C2H4O2/c1-5-26(4)38-45(69)54-30(14-9-17-35(48)60)41(65)56-32(21-36(49)61)42(66)57-33(24-72-71-23-28(47)39(63)55-31(43(67)58-38)20-27-12-7-6-8-13-27)46(70)59-19-11-16-34(59)44(68)53-29(15-10-18-51-25(2)3)40(64)52-22-37(50)62;1-2(3)4/h6-8,12-13,25-26,28-34,38,51H,5,9-11,14-24,47H2,1-4H3,(H2,48,60)(H2,49,61)(H2,50,62)(H,52,64)(H,53,68)(H,54,69)(H,55,63)(H,56,65)(H,57,66)(H,58,67);1H3,(H,3,4)/t26-,28-,29-,30-,31-,32-,33-,34-,38-;/m0./s1

HIDE SMILES / InChI

Molecular Formula C2H4O2
Molecular Weight 60.052
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C46H73N13O11S2
Molecular Weight 1048.282
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 9 / 9
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 01:35:42 GMT 2023
Edited
by admin
on Sat Dec 16 01:35:42 GMT 2023
Record UNII
F0GXZ934GN
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
SELEPRESSIN ACETATE
Common Name English
FE-202158 ACETATE
Code English
FE202158 ACETATE
Code English
Code System Code Type Description
FDA UNII
F0GXZ934GN
Created by admin on Sat Dec 16 01:35:42 GMT 2023 , Edited by admin on Sat Dec 16 01:35:42 GMT 2023
PRIMARY
PUBCHEM
134819819
Created by admin on Sat Dec 16 01:35:42 GMT 2023 , Edited by admin on Sat Dec 16 01:35:42 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE