Vancomycin

C₆₆H₇₅Cl₂N₉O₂₄CAS 1404-90-61449.27 g/mol

Open in Covalent MOL file

Acetal Alcohol Amide Aryl halide Carboxylic acid Ether Lactam Phenol Primary amine Secondary amine

Properties

Molecular formula: C₆₆H₇₅Cl₂N₉O₂₄
Molar mass: 1449.27 g/mol
Exact mass: 1447.4302 Da
pKa: 2.66, 7.2, 8.6, 9.6
logP: 0.11Crippen estimate
Polar surface area: 530.5 Å²
H-bond donors / acceptors: 19 / 25
Rotatable bonds: 13
Stereocentres: S, S, S, S, R, S, S, R, S, R, R, S, R, R, S, S, R, Rin SMILES atom order

Hazards

Danger

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled95.8% of notifiers

Aggregated from 72 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P271, P284, P304+P340, P342+P316, P403, P501

Identifiers

CAS number

1404-90-6

SMILES

C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O

InChIKey

MYPYJXKWCTUITO-LYRMYLQWSA-N

InChI

InChI=1S/C66H75Cl2N9O24/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)/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.

Work with Vancomycin

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.

Vancomycin hydrochloride1404-93-9Salt

Similar compounds

Desvancosaminyl vancomycin101485-50-182 % similar Oritavancin171099-57-357 % similar LY 333328 diphosphate192564-14-056 % similar Teicoplanin61036-62-244 % similar Dalbavancin171500-79-136 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook