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Details

Stereochemistry ABSOLUTE
Molecular Formula C66H103N17O16S.C15H12O6
Molecular Weight 1710.946
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BACITRACIN A METHYLENEDISALICYLATE

SMILES

OC(=O)C1=CC(CC2=CC(C(O)=O)=C(O)C=C2)=CC=C1O.[H][C@](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CSC(=N3)[C@@H](N)[C@@H](C)CC)([C@@H](C)CC)C(=O)N[C@H]4CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC5=CNC=N5)NC(=O)[C@@H](CC6=CC=CC=C6)NC(=O)[C@@]([H])(NC(=O)[C@@]([H])(CCCN)NC4=O)[C@@H](C)CC

InChI

InChIKey=BNVATOPFNKGIAU-DFTDUNEMSA-N
InChI=1S/C66H103N17O16S.C15H12O6/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90;16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88);1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-;/m0./s1

HIDE SMILES / InChI

Molecular Formula C15H12O6
Molecular Weight 288.2522
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C66H103N17O16S
Molecular Weight 1422.693
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 15 / 15
E/Z Centers 4
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 16:12:16 UTC 2023
Edited
by admin
on Fri Dec 15 16:12:16 UTC 2023
Record UNII
00VYB05KWP
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BACITRACIN A METHYLENEDISALICYLATE
Common Name English
BACITRACIN A METHYLENE DISALICYLATE
Common Name English
Classification Tree Code System Code
NCI_THESAURUS C258
Created by admin on Fri Dec 15 16:12:16 UTC 2023 , Edited by admin on Fri Dec 15 16:12:16 UTC 2023
Code System Code Type Description
FDA UNII
00VYB05KWP
Created by admin on Fri Dec 15 16:12:16 UTC 2023 , Edited by admin on Fri Dec 15 16:12:16 UTC 2023
PRIMARY
DAILYMED
00VYB05KWP
Created by admin on Fri Dec 15 16:12:16 UTC 2023 , Edited by admin on Fri Dec 15 16:12:16 UTC 2023
PRIMARY
NCI_THESAURUS
C87438
Created by admin on Fri Dec 15 16:12:16 UTC 2023 , Edited by admin on Fri Dec 15 16:12:16 UTC 2023
PRIMARY
PUBCHEM
73416448
Created by admin on Fri Dec 15 16:12:16 UTC 2023 , Edited by admin on Fri Dec 15 16:12:16 UTC 2023
PRIMARY
RXCUI
2286577
Created by admin on Fri Dec 15 16:12:16 UTC 2023 , Edited by admin on Fri Dec 15 16:12:16 UTC 2023
PRIMARY
Related Record Type Details
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