Basic information
- CAS
82198-76-3- Standard SMILES
CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O- InChIKey
JHIKFOISFAQTJQ-YZANBJIASA-N- Molecular formula
- C53H52Cl2N8O17
- Average molar mass
- 1,143.9 g/mol
- Monoisotopic mass
- 1,142.2827476
Overview
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.
Names & identifiers
- Preferred name
- Vancomycin aglycone
- IUPAC
- (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
- English name
- VancoMycin Aglycon
- Molecular formula
- C53H52Cl2N8O17
- Molecular weight
- 1143.93
Names & synonyms
82198-76-3Balhimycin aglyconvancomycin aglyconeCHEBI:47724RefChem:1100937Vancomycin aglyconAglucovancomycin BVancomycin EP Impurity CAglycovancomycinCTG4FW5MNECHEMBL439343SCHEMBL18089766
Show more names
Vancomycin Impurity CVancomycin impurity C(EP)Vancomycin Aglycon DISCONTINUED. Offer V096515Vancomycin hydrochloride Imp. C (EP): aglucovancomycin BO4.4-de-[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-α-L-lyxo-hexopyranosyl)-β-D-glucopyranosyl]vancomycinB(aglucovancomycinB)
SCHEMBL29354980JHIKFOISFAQTJQ-YZANBJIASA-NAV28666C20719Q27120784(2-amino-2-oxo-ethyl)-dichloro-hexahydroxy-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-pentaoxo-[?]carboxylic acid
Database identifiers
- CAS
82198-76-3
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 407 Ų
- Hydrogen bond donors
- 15
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 8
- Heavy atoms
- 80
- Formal charge
- 0
- Complexity
- 2,290
Physicochemical properties
- Boiling point
- 1599.6 · 1599.6±65.0 °C(Predicted)
- Density
- 1.67 · 1.67±0.1 g/cm3(Predicted)
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 2.95 · 2.95±0.70(Predicted)
- color
- White to Off-White
- Stability
- Hygroscopic
Chemistry & industry
Applications
UsesVancomycin (V096500) impurity.
UsesImpurity in commercial preparations of Vancomycin.
UsesVancomycin Aglycon is a vancomycin impurity.
Suppliers37 total
济南百隆化学有限公司[email protected] · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
广州九植医药科技有限公司020-89854820 · [email protected]
Related reactions
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Compound notes
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