chempirical

Vancomycin hydrochloride

C66H76Cl3N9O24CAS 1404-93-91485.72 g/mol

Open in Covalent MOL file
NHONHONHH2NOONHONHOHNOHNOOHOHOHOHOHClOOOHOHOHOONH2HOOOClHOHCl
AcetalAlcoholAryl halideCarboxylic acidEtherPhenolPrimary amineSecondary amine

Properties

Molecular formula
C66H76Cl3N9O24
Molar mass
1485.72 g/mol
Exact mass
1483.4069 Da
logP
6.62Crippen estimate
Polar surface area
552.4 Ų
H-bond donors / acceptors
20 / 25
Rotatable bonds
13
Stereocentres
R, R, S, R, R, S, S, R, S, R, S, S, R, S, S, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1404-93-9
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[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.Cl
InChIKey
LCTORFDMHNKUSG-XTTLPDOESA-N
InChI
InChI=1S/C66H75Cl2N9O24.ClH/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92;/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95);1H/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-;/m0./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • Vancomycin, hydrochloride
  • 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]benzoxadiazacyclotetracosine, vancomycin deriv.
  • Vancocin hydrochloride
  • Vancocine hydrochloride
  • Lyphocin
  • Vancor
  • Meek
  • Vancocyn
  • Laikexin

Work with Vancomycin hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Vancomycin1404-90-6Free base

Similar compounds

Oritavancin171099-57-385 % similar LY 333328 diphosphate192564-14-081 % similar Desvancosaminyl vancomycin101485-50-150 % similar Dalbavancin171500-79-145 % similar Teicoplanin61036-62-232 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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