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Details

Stereochemistry ABSOLUTE
Molecular Formula C61H108N16O28S5
Molecular Weight 1673.926
Optical Activity UNSPECIFIED
Defined Stereocenters 13 / 13
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of POLYMYXIN B1 N-PENTAMETHYLSULFONIC ACID

SMILES

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

InChI

InChIKey=DNTWPYHLDGFXQM-CLVRFYFASA-N
InChI=1S/C61H108N16O28S5/c1-7-37(4)13-11-12-16-49(80)68-41(17-23-62-31-106(91,92)93)56(85)77-51(39(6)79)61(90)73-44(20-26-65-34-109(100,101)102)53(82)71-46-22-28-67-60(89)50(38(5)78)76-57(86)45(21-27-66-35-110(103,104)105)70-52(81)42(18-24-63-32-107(94,95)96)72-58(87)47(29-36(2)3)74-59(88)48(30-40-14-9-8-10-15-40)75-55(84)43(69-54(46)83)19-25-64-33-108(97,98)99/h8-10,14-15,36-39,41-48,50-51,62-66,78-79H,7,11-13,16-35H2,1-6H3,(H,67,89)(H,68,80)(H,69,83)(H,70,81)(H,71,82)(H,72,87)(H,73,90)(H,74,88)(H,75,84)(H,76,86)(H,77,85)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105)/t37-,38+,39+,41-,42-,43-,44-,45-,46-,47-,48+,50-,51-/m0/s1

HIDE SMILES / InChI

Molecular Formula C61H108N16O28S5
Molecular Weight 1673.926
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 13 / 13
E/Z Centers 3
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 09:55:01 GMT 2023
Edited
by admin
on Sat Dec 16 09:55:01 GMT 2023
Record UNII
I7RP7LMW6L
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
POLYMYXIN B1 N-PENTAMETHYLSULFONIC ACID
Common Name English
Code System Code Type Description
PUBCHEM
76962797
Created by admin on Sat Dec 16 09:55:01 GMT 2023 , Edited by admin on Sat Dec 16 09:55:01 GMT 2023
PRIMARY
FDA UNII
I7RP7LMW6L
Created by admin on Sat Dec 16 09:55:01 GMT 2023 , Edited by admin on Sat Dec 16 09:55:01 GMT 2023
PRIMARY