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Details

Stereochemistry ABSOLUTE
Molecular Formula C66H101N17O16S.C15H10O6.Na.H
Molecular Weight 1730.911
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge -2

SHOW SMILES / InChI
Structure of BACITRACIN A METHYLENEDISALICYLATE SODIUM

SMILES

[H+].[Na+].OC1=CC=C(CC2=CC(C([O-])=O)=C(O)C=C2)C=C1C([O-])=O.CC[C@H](C)[C@H](N)C3=N[C@@H](CS3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC([O-])=O)C(=O)N[C@@H]([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=KXKFSQFFVZCFAT-WGOYGLSLSA-K
InChI=1S/C66H103N17O16S.C15H12O6.Na/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);/q;;+1/p-3/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-;;/m0../s1

HIDE SMILES / InChI

Molecular Formula C66H103N17O16S
Molecular Weight 1422.693
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry
Defined Stereocenters 15 / 15
E/Z Centers 4
Optical Activity UNSPECIFIED

Molecular Formula Na
Molecular Weight 22.98976928
Charge 1
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C15H11O6
Molecular Weight 287.2442
Charge -1
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
J15EXJ2TU8
Record Status Validated (UNII)
Record Version