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Enramycin B EvoPure®

CAT: 0543-E019-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0543-E019-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
34304-21-7
Applications
Microbiology.
Purity
>95% by HPLC
Molecular Formula
C108H140Cl2N26O31
Molecular Weight
2369.32
Shipping Conditions
Ambient
Storage Conditions
-20°C

Chemical Information

Enramycin B
CAS Number34304-21-7
PubChem CID71587125
IUPAC Name(3S)-4-[[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49R)-9,24-bis[[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl]-42-(3-aminopropyl)-27-[3-(carbamoylamino)propyl]-15-(3,5-dichloro-4-hydroxyphenyl)-39-[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-6,49-dimethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]amino]-3-[[(2Z,4E)-10-methyldodeca-2,4-dienoyl]amino]-4-oxobutanoic acid
Molecular FormulaC108H140Cl2N26O31
Molecular Weight2369.3
XLogP-1.3
Topological Polar Surface Area922
Hydrogen Bond Donor Count34
Hydrogen Bond Acceptor Count34
Rotatable Bond Count33
Heavy Atom Count167
Formal Charge0
Complexity5300
SMILES
CCC(C)CCCC/C=C/C=C\C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)C2=CC=C(C=C2)O)CCCN)[C@@H](C)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)[C@H](C)O)CCCNC(=O)N)C[C@@H]5CN=C(N5)N)C6=CC=C(C=C6)O)CO)C7=CC(=C(C(=C7)Cl)O)Cl)C[C@@H]8CN=C(N8)N)C)C9=CC=C(C=C9)O)C
InChI
InChI=1S/C108H140Cl2N26O31/c1-7-51(2)16-12-10-8-9-11-13-19-77(145)122-75(46-79(147)148)95(155)130-82-55(6)167-105(165)88(60-28-38-68(144)39-29-60)136-90(150)52(3)119-93(153)73(44-62-47-117-106(112)120-62)123-78(146)49-116-97(157)87(61-42-69(109)89(149)70(110)43-61)132-96(156)76(50-137)127-102(162)83(56-20-30-64(140)31-21-56)131-94(154)74(45-63-48-118-107(113)121-63)126-91(151)72(18-15-41-115-108(114)166)124-98(158)80(53(4)138)129-103(163)85(58-24-34-66(142)35-25-58)135-104(164)86(59-26-36-67(143)37-27-59)133-99(159)81(54(5)139)128-92(152)71(17-14-40-111)125-101(161)84(134-100(82)160)57-22-32-65(141)33-23-57/h9,11,13,19-39,42-43,51-55,62-63,71-76,80-88,137-144,149H,7-8,10,12,14-18,40-41,44-50,111H2,1-6H3,(H,116,157)(H,119,153)(H,122,145)(H,123,146)(H,124,158)(H,125,161)(H,126,151)(H,127,162)(H,128,152)(H,129,163)(H,130,155)(H,131,154)(H,132,156)(H,133,159)(H,134,160)(H,135,164)(H,136,150)(H,147,148)(H3,112,117,120)(H3,113,118,121)(H3,114,115,166)/b11-9+,19-13-/t51?,52-,53+,54-,55-,62-,63-,71-,72+,73+,74-,75+,76-,80+,81-,82+,83+,84-,85-,86+,87+,88+/m1/s1
InChIKey
JPYWPHBUMZRLPO-DLYWSANHSA-N
Chemical Structure
2D Structure
2D structure of Enramycin B
CAS: 34304-21-7
CID: 71587125
Formula: C108H140Cl2N26O31
MW: 2369.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2369.3
XLogP3-1.3
Hydrogen Bond Donor Count34
Hydrogen Bond Acceptor Count34
Rotatable Bond Count33
Exact Mass2367.9588420
Monoisotopic Mass2366.9554872
Topological Polar Surface Area922 Ų
Heavy Atom Count167
Formal Charge0
Complexity5300
Isotope Atom Count0
Defined Atom Stereocenter Count21
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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