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Details

Stereochemistry ABSOLUTE
Molecular Formula C56H98N16O13
Molecular Weight 1203.4767
Optical Activity UNSPECIFIED
Defined Stereocenters 14 / 14
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of POLYMYXIN B1-I

SMILES

[H][C@](NC(=O)[C@H](CCN)NC(=O)CCCC[C@@H](C)CC)([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@]([H])(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)CC)[C@@H](C)O

InChI

InChIKey=YAMZKVXJHUGXEM-FHUJKRKBSA-N
InChI=1S/C56H98N16O13/c1-7-31(3)14-12-13-17-43(75)63-36(18-24-57)51(80)72-46(34(6)74)56(85)68-39(21-27-60)48(77)66-41-23-29-62-54(83)45(33(5)73)71-52(81)40(22-28-61)65-47(76)38(20-26-59)67-55(84)44(32(4)8-2)70-53(82)42(30-35-15-10-9-11-16-35)69-49(78)37(19-25-58)64-50(41)79/h9-11,15-16,31-34,36-42,44-46,73-74H,7-8,12-14,17-30,57-61H2,1-6H3,(H,62,83)(H,63,75)(H,64,79)(H,65,76)(H,66,77)(H,67,84)(H,68,85)(H,69,78)(H,70,82)(H,71,81)(H,72,80)/t31-,32-,33+,34+,36-,37-,38-,39-,40-,41-,42+,44-,45-,46-/m0/s1

HIDE SMILES / InChI

Molecular Formula C56H98N16O13
Molecular Weight 1203.4767
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 14 / 14
E/Z Centers 3
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 16:10:26 UTC 2023
Edited
by admin
on Thu Jul 06 16:10:26 UTC 2023
Record UNII
5XUD4BXK49
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
POLYMYXIN B1-I
Common Name English
7-ISOLEUCINE-POLYMYXIN B1
Common Name English
L-THREONINE, (2S)-4-AMINO-2-(((6S)-6-METHYL-1-OXOOCTYL)AMINO)BUTANOYL-L-THREONYL-(2S)-2,4-DIAMINOBUTANOYL-(2S)-2,4-DIAMINOBUTANOYL-(2S)-2,4-DIAMINOBUTANOYL-D-PHENYLALANYL-L-ISOLEUCYL-(2S)-2,4-DIAMINOBUTANOYL-(2S)-2,4-DIAMINOBUTANOYL-, (10->4)-LACTAM
Systematic Name English
Code System Code Type Description
FDA UNII
5XUD4BXK49
Created by admin on Thu Jul 06 16:10:26 UTC 2023 , Edited by admin on Thu Jul 06 16:10:26 UTC 2023
PRIMARY
CAS
811435-10-6
Created by admin on Thu Jul 06 16:10:26 UTC 2023 , Edited by admin on Thu Jul 06 16:10:26 UTC 2023
PRIMARY
PUBCHEM
11240295
Created by admin on Thu Jul 06 16:10:26 UTC 2023 , Edited by admin on Thu Jul 06 16:10:26 UTC 2023
PRIMARY