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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 11115-82-5, 12772-37-1, Enduracidin, Enramicina, Enramycinum, Enradin

Molecular Formula

C₁₀₇H₁₄₀Cl₂N₂₆O₃₂

Molecular Weight

2373.3 g/mol

InChI Key

NJCUSQKMYNTYOW-MWUYRYRWSA-N

1 2D Structure

Enramicina

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[[41-(4-aminobutyl)-9,23-bis[(2-amino-4,5-dihydro-1H-imidazol-4-yl)methyl]-26-[3-(carbamoylamino)propyl]-14-(3,5-dichloro-4-hydroxyphenyl)-29,38-bis(1-hydroxyethyl)-17-(hydroxymethyl)-3,20,32,35,43-pentakis(4-hydroxyphenyl)-6,47-dimethyl-2,5,8,11,13,16,19,22,25,28,31,34,37,40,42,45-hexadecaoxo-1-oxa-4,7,10,12,15,18,21,24,27,30,33,36,39,41,44-pentadecazacycloheptatetracont-46-yl]amino]-3-[[(2E,4E)-10-methyldodeca-2,4-dienoyl]amino]-4-oxobutanoic acid;hydrate

2.1.2 InChI

InChI=1S/C107H138Cl2N26O31.H2O/c1-7-51(2)17-12-10-8-9-11-13-19-76(144)120-74(47-77(145)146)92(152)126-80-55(6)166-102(162)86(60-28-38-68(143)39-29-60)132-88(148)52(3)117-90(150)73(46-63-49-116-104(112)119-63)124-106(164)134-100(160)84(61-43-69(108)87(147)70(109)44-61)128-93(153)75(50-136)123-97(157)81(56-20-30-64(139)31-21-56)127-91(151)72(45-62-48-115-103(111)118-62)122-89(149)71(18-16-41-114-105(113)163)121-94(154)78(53(4)137)125-98(158)82(57-22-32-65(140)33-23-57)130-99(159)83(58-24-34-66(141)35-25-58)129-95(155)79(54(5)138)133-107(165)135(42-15-14-40-110)101(161)85(131-96(80)156)59-26-36-67(142)37-27-59;/h9,11,13,19-39,43-44,51-55,62-63,71-75,78-86,136-143,147H,7-8,10,12,14-18,40-42,45-50,110H2,1-6H3,(H,117,150)(H,120,144)(H,121,154)(H,122,149)(H,123,157)(H,125,158)(H,126,152)(H,127,151)(H,128,153)(H,129,155)(H,130,159)(H,131,156)(H,132,148)(H,133,165)(H,145,146)(H3,111,115,118)(H3,112,116,119)(H3,113,114,163)(H2,124,134,160,164);1H2/b11-9+,19-13+;

2.1.3 InChI Key

NJCUSQKMYNTYOW-MWUYRYRWSA-N

2.1.4 Canonical SMILES

CCC(C)CCCCC=CC=CC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)N(C(=O)C(NC1=O)C2=CC=C(C=C2)O)CCCCN)C(C)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)C(C)O)CCCNC(=O)N)CC5CNC(=N5)N)C6=CC=C(C=C6)O)CO)C7=CC(=C(C(=C7)Cl)O)Cl)CC8CNC(=N8)N)C)C9=CC=C(C=C9)O)C.O

2.1.5 Isomeric SMILES

CCC(C)CCCC/C=C/C=C/C(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)N(C(=O)C(NC1=O)C2=CC=C(C=C2)O)CCCCN)C(C)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)C(C)O)CCCNC(=O)N)CC5CNC(=N5)N)C6=CC=C(C=C6)O)CO)C7=CC(=C(C(=C7)Cl)O)Cl)CC8CNC(=N8)N)C)C9=CC=C(C=C9)O)C.O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Enduracidin

2.2.2 Depositor-Supplied Synonyms

1. 11115-82-5

2. 12772-37-1

3. Enduracidin

4. Enramicina

5. Enramycinum

6. Enradin

7. Enduracidin Hydrochloride

8. Enramycin [inn]

9. Unii-4gp7clg9eg

10. Enramycinum [inn-latin]

11. 4gp7clg9eg

12. Enramicina [inn-spanish]

13. Dtxsid10718649

14. Pubchem_56842192

15. Q17119098

16. Antibiotic Obtained From Cultures Of Streptomyces Fungicidicus B 5477, Or The Same Substance Produced By Any Other Means

2.3 Create Date

2012-03-21

3 Chemical and Physical Properties

Molecular Formula	C₁₀₇H₁₄₀Cl₂N₂₆O₃₂
Molecular Weight	2373.3 g/mol
Hydrogen Bond Donor Count	34
Hydrogen Bond Acceptor Count	35
Rotatable Bond Count	34
Exact Mass	2371.9537566 g/mol
Monoisotopic Mass	2370.9504018 g/mol
Topological Polar Surface Area	915 Å²
Heavy Atom Count	167
Formal Charge	0
Complexity	5280
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	21
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2