BACITRACIN B3 METHYLENEDISALICYLATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C65H101N17O16S.C15H12O6
Molecular Weight	1696.919
Optical Activity	UNSPECIFIED
Defined Stereocenters	14 / 14
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of BACITRACIN B3 METHYLENEDISALICYLATE

Structure Search

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(C)C)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=FFLIYMRNIOTHMF-VSYREJSLSA-N

InChI=1S/C65H101N17O16S.C15H12O6/c1-9-35(7)51(68)65-80-47(31-99-65)62(96)75-42(25-33(3)4)58(92)73-41(21-22-49(84)85)57(91)81-52(34(5)6)63(97)74-39-19-14-15-24-70-54(88)45(28-48(67)83)77-61(95)46(29-50(86)87)78-60(94)44(27-38-30-69-32-71-38)76-59(93)43(26-37-17-12-11-13-18-37)79-64(98)53(36(8)10-2)82-56(90)40(20-16-23-66)72-55(39)89;16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h11-13,17-18,30,32-36,39-47,51-53H,9-10,14-16,19-29,31,66,68H2,1-8H3,(H2,67,83)(H,69,71)(H,70,88)(H,72,89)(H,73,92)(H,74,97)(H,75,96)(H,76,93)(H,77,95)(H,78,94)(H,79,98)(H,81,91)(H,82,90)(H,84,85)(H,86,87);1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)/t35-,36-,39-,40+,41+,42-,43+,44-,45-,46+,47-,51-,52-,53-;/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	C65H101N17O16S
Molecular Weight	1408.667
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	14 / 14
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	J24NGZ892A
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BACITRACIN B3 METHYLENEDISALICYLATE

Common Name

English

BACITRACIN B3 METHYLENE DISALICYLATE

Common Name

English

Code System Code Type Description

PUBCHEM

73416451

Created by admin on Fri Dec 15 16:12:17 UTC 2023 , Edited by admin on Fri Dec 15 16:12:17 UTC 2023

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FDA UNII

J24NGZ892A

Created by admin on Fri Dec 15 16:12:17 UTC 2023 , Edited by admin on Fri Dec 15 16:12:17 UTC 2023

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