Enduracidin

CAT: 0607-BA1047-500Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0607-BA1047-500Size:500 mg

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CAS Number

11115-82-5

Form

A solid

Shipping Conditions

Blue ice

Storage Conditions

4°C, protect from light.

Chemical Information

Enduracidin

See also: Enramycin (annotation moved to).

CAS Number	11115-82-5
PubChem CID	56842192
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
Molecular Formula	C107H140Cl2N26O32
Molecular Weight	2373.3
Topological Polar Surface Area	915
Hydrogen Bond Donor Count	34
Hydrogen Bond Acceptor Count	35
Rotatable Bond Count	34
Heavy Atom Count	167
Formal Charge	0
Complexity	5280

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

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+;

InChIKey

NJCUSQKMYNTYOW-MWUYRYRWSA-N

Chemical Structure

2D Structure

CAS: 11115-82-5

CID: 56842192

Formula: C107H140Cl2N26O32

MW: 2373.3

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	2373.3
Hydrogen Bond Donor Count	34
Hydrogen Bond Acceptor Count	35
Rotatable Bond Count	34
Exact Mass	2371.9537566
Monoisotopic Mass	2370.9504018
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
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-131093-01	Enduracidin
HY-131098-01	Enduracidin A
RM-E180300-01	Enramycin (Mixture Of Enduracidin A And Enduracidin B)
T40422	Enduracidin B
RM-E180301-01	Enramycin A; Enduracidin A
53593712-1g	Enduracidin hydrochloride (Enramycin)
FE61702-01	Enduracidin - ca. 8%
AR-E09838-01	Enduracidin B Tritrifluoroacetate
RM-E180302-01	Enramycin B; Enduracidin B

Enduracidin

Chemical Information

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