Bacitracin Methylenedisalicylic Acid

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Also known as: 55852-84-1, Md bacitracin, Kemitracin 10, Caswell no. 066d, Fortracin (bacitracin-md), Bacitracin methylenedisalicylic acid

Molecular Formula

C₈₁H₁₁₇N₁₇O₂₃S

Molecular Weight

1729.0 g/mol

InChI Key

POMORUSPLDFVEK-PHXAWWDYSA-N

1 2D Structure

Bacitracin Methylenedisalicylic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R)-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2R)-5-amino-1-[[(2S,3S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[2-(1-amino-2-methylbutyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid;(2-hydroxybenzoyl)oxymethyl 2-hydroxybenzoate

2.1.2 InChI

InChI=1S/C66H105N17O17S.C15H12O6/c1-9-35(6)52(70)65-81-48(32-101-65)62(96)76-43(26-34(4)5)58(92)74-42(22-23-50(85)86)57(91)83-53(36(7)10-2)63(97)75-40(20-15-16-24-67)55(89)73-41(21-17-25-68)56(90)82-54(37(8)11-3)64(98)79-44(27-38-18-13-12-14-19-38)59(93)77-45(28-39-31-71-33-72-39)60(94)78-46(30-51(87)88)61(95)80-47(66(99)100)29-49(69)84;16-12-7-3-1-5-10(12)14(18)20-9-21-15(19)11-6-2-4-8-13(11)17/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67-68,70H2,1-8H3,(H2,69,84)(H,71,72)(H,73,89)(H,74,92)(H,75,97)(H,76,96)(H,77,93)(H,78,94)(H,79,98)(H,80,95)(H,82,90)(H,83,91)(H,85,86)(H,87,88)(H,99,100);1-8,16-17H,9H2/t35?,36-,37-,40-,41+,42+,43-,44+,45-,46+,47-,48?,52?,53-,54-;/m0./s1

2.1.3 InChI Key

POMORUSPLDFVEK-PHXAWWDYSA-N

2.1.4 Canonical SMILES

CCC(C)C(C1=NC(CS1)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCN)C(=O)NC(C(C)CC)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CN=CN3)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)O)N.C1=CC=C(C(=C1)C(=O)OCOC(=O)C2=CC=CC=C2O)O

2.1.5 Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C3CSC(=N3)C(C(C)CC)N.C1=CC=C(C(=C1)C(=O)OCOC(=O)C2=CC=CC=C2O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Bacitracin Md

2. Bacitracin Methylenedisalicylate

3. Bacitracin Methylenedisalicylic Acid

2.2.2 Depositor-Supplied Synonyms

1. 55852-84-1

2. Md Bacitracin

3. Kemitracin 10

4. Caswell No. 066d

5. Fortracin (bacitracin-md)

6. Bacitracin Methylenedisalicylic Acid

7. Bacitracin, Methylenebis(2-hydroxybenzoate)

8. Bacitracin Methylenedisalicylate

9. Einecs 259-862-3

10. Unii-jgv6oj52ft

11. Methylenebis(2-hydroxybenzoate)bacitracin

12. Jgv6oj52ft

13. Bacitracin, Methylenebis(2-hydroxybenzoate) (salt)

2.3 Create Date

2007-01-09

3 Chemical and Physical Properties

Molecular Formula	C₈₁H₁₁₇N₁₇O₂₃S
Molecular Weight	1729.0 g/mol
Hydrogen Bond Donor Count	20
Hydrogen Bond Acceptor Count	29
Rotatable Bond Count	54
Exact Mass	1727.82289422 g/mol
Monoisotopic Mass	1727.82289422 g/mol
Topological Polar Surface Area	683 Å²
Heavy Atom Count	122
Formal Charge	0
Complexity	3170
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2