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Details

Stereochemistry ABSOLUTE
Molecular Formula C60H106N16O28S5
Molecular Weight 1659.899
Optical Activity UNSPECIFIED
Defined Stereocenters 12 / 12
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of POLYMYXIN B2 N-PENTAMETHYLSULFONIC ACID

SMILES

[H][C@](NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)CCCCC(C)C)([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=JEFFYQMRKDTFOI-LIFFAIKOSA-N
InChI=1S/C60H106N16O28S5/c1-35(2)12-10-11-15-48(79)67-40(16-22-61-30-105(90,91)92)55(84)76-50(38(6)78)60(89)72-43(19-25-64-33-108(99,100)101)52(81)70-45-21-27-66-59(88)49(37(5)77)75-56(85)44(20-26-65-34-109(102,103)104)69-51(80)41(17-23-62-31-106(93,94)95)71-57(86)46(28-36(3)4)73-58(87)47(29-39-13-8-7-9-14-39)74-54(83)42(68-53(45)82)18-24-63-32-107(96,97)98/h7-9,13-14,35-38,40-47,49-50,61-65,77-78H,10-12,15-34H2,1-6H3,(H,66,88)(H,67,79)(H,68,82)(H,69,80)(H,70,81)(H,71,86)(H,72,89)(H,73,87)(H,74,83)(H,75,85)(H,76,84)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)/t37-,38-,40+,41+,42+,43+,44+,45+,46+,47-,49+,50+/m1/s1

HIDE SMILES / InChI

Molecular Formula C60H106N16O28S5
Molecular Weight 1659.899
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 12 / 12
E/Z Centers 3
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 09:52:44 GMT 2023
Edited
by admin
on Sat Dec 16 09:52:44 GMT 2023
Record UNII
724VJB7J80
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
POLYMYXIN B2 N-PENTAMETHYLSULFONIC ACID
Common Name English
Code System Code Type Description
FDA UNII
724VJB7J80
Created by admin on Sat Dec 16 09:52:44 GMT 2023 , Edited by admin on Sat Dec 16 09:52:44 GMT 2023
PRIMARY
PUBCHEM
76959983
Created by admin on Sat Dec 16 09:52:44 GMT 2023 , Edited by admin on Sat Dec 16 09:52:44 GMT 2023
PRIMARY
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