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Vancomycin aglycon

CAT: 0926-AV28666-05Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-AV28666-05Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
82198-76-3
Synonyms
22H-8,11:18,21-Dietheno-23,36- (iminomethano) -13,16:31,35-dimetheno-1H,16H-[1,6,9]oxadiazacyclohexadecino[4,5-m][10,2,16]benzoxadiaza cyclotetracosine, vancomycin aglycone derivative; Aglucovancomycin B; Aglycovancomycin
Smiles
CC (C) C[C@H] (C (=O) N[C@@H]1[C@@H] (C2=CC (=C (C=C2) OC3=CC4=CC (=C3O) OC5=C (C=C (C=C5) [C@H] ([C@H]6C (=O) N[C@@H] (C7=C (C (=CC (=C7) O) O) C8=C (C=CC (=C8) [C@H] (C (=O) N6) NC (=O) [C@@H]4NC (=O) [C@@H] (NC1=O) CC (=O) N) O) C (=O) O) O) Cl) Cl) O) NC
Molecular Formula
C53H52Cl2N8O17
Molecular Weight
1,143.93 g/mol
Controlled
No

Chemical Information

Vancomycin aglycone

Vancomycin aglycone is a peptide antibiotic that is vancomycin lacking the disaccharide moiety. It has a role as a metabolite. It is a heterodetic cyclic peptide, a peptide antibiotic, a polyphenol and a cyclic ether. It is a conjugate acid of a vancomycin aglycone(1-). It is a tautomer of a vancomycin aglycone zwitterion.

CAS Number82198-76-3
PubChem CID445835
IUPAC Name(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
Molecular FormulaC53H52Cl2N8O17
Molecular Weight1143.9
XLogP-0.6
Topological Polar Surface Area407
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count18
Rotatable Bond Count8
Heavy Atom Count80
Formal Charge0
Complexity2290
SMILES
CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O)OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O)C8=C(C=CC(=C8)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)O)O)Cl)Cl)O)NC
InChI
InChI=1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/t29-,30+,39-,40-,41+,42-,43+,44-,45-/m1/s1
InChIKey
JHIKFOISFAQTJQ-YZANBJIASA-N
Chemical Structure
2D Structure
2D structure of Vancomycin aglycone
CAS: 82198-76-3
CID: 445835
Formula: C53H52Cl2N8O17
MW: 1143.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1143.9
XLogP3-0.6
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count18
Rotatable Bond Count8
Exact Mass1142.2827476
Monoisotopic Mass1142.2827476
Topological Polar Surface Area407 Ų
Heavy Atom Count80
Formal Charge0
Complexity2290
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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