Vancomycin hydrochloride

C₆₆H₇₆Cl₃N₉O₂₄CAS 1404-93-91485.72 g/mol

Open in Covalent MOL file

Acetal Alcohol Aryl halide Carboxylic acid Ether Phenol Primary amine Secondary 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 Å²
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

Warning

H315 Causes skin irritation15.3% of notifiers
H317 May cause an allergic skin reaction97.6% of notifiers
H319 Causes serious eye irritation16.1% of notifiers
H335 May cause respiratory irritation16.1% of notifiers

Aggregated from 124 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

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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