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Details

Stereochemistry ABSOLUTE
Molecular Formula C57H95N9O11
Molecular Weight 1082.4179
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of IXADOTIN

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](CC2=CNC3=C2C=CC=C3)C(=O)N4CCCCO4)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCCCC(=O)NCCCC[C@H](N)C(O)=O)C(C)C

InChI

InChIKey=RCSZIBSPHRZNRQ-BTZXMIIFSA-N
InChI=1S/C57H95N9O11/c1-12-38(6)51(64(9)56(72)49(36(2)3)62-54(70)50(37(4)5)63(8)29-19-13-14-27-47(67)59-28-18-17-24-42(58)57(73)74)46(75-10)34-48(68)65-30-22-26-45(65)52(76-11)39(7)53(69)61-44(55(71)66-31-20-21-32-77-66)33-40-35-60-43-25-16-15-23-41(40)43/h15-16,23,25,35-39,42,44-46,49-52,60H,12-14,17-22,24,26-34,58H2,1-11H3,(H,59,67)(H,61,69)(H,62,70)(H,73,74)/t38-,39+,42-,44-,45-,46+,49-,50-,51-,52+/m0/s1

HIDE SMILES / InChI

Molecular Formula C57H95N9O11
Molecular Weight 1082.4179
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 10 / 10
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Tue Apr 01 21:04:26 GMT 2025
Edited
by admin
on Tue Apr 01 21:04:26 GMT 2025
Record UNII
OP0KZ535MV
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2H-1,2-OXAZINE, 2-(N-(6-(((5S)-5-AMINO-5-CARBOXYPENTYL)AMINO)-6-OXOHEXYL)-N-METHYL-L-VALYL-L-VALYL-(3R,4S,5S)-3-METHOXY-5-METHYL-4-(METHYLAMINO)HEPTANOYL-(.ALPHA.R,.BETA.R,2S)-.BETA.-METHOXY-.ALPHA.-METHYL-2-PYRROLIDINEPROPANOYL-L-TRYPTOPHYL)TETRAHYDRO-
Preferred Name English
IXADOTIN
Common Name English
Code System Code Type Description
CAS
1404071-73-3
Created by admin on Tue Apr 01 21:04:26 GMT 2025 , Edited by admin on Tue Apr 01 21:04:26 GMT 2025
PRIMARY
PUBCHEM
71471223
Created by admin on Tue Apr 01 21:04:26 GMT 2025 , Edited by admin on Tue Apr 01 21:04:26 GMT 2025
PRIMARY
FDA UNII
OP0KZ535MV
Created by admin on Tue Apr 01 21:04:26 GMT 2025 , Edited by admin on Tue Apr 01 21:04:26 GMT 2025
PRIMARY