Desvancosaminyl vancomycin

C₅₉H₆₂Cl₂N₈O₂₂CAS 101485-50-11306.08 g/mol

Open in Covalent MOL file

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

Properties

Molecular formula: C₅₉H₆₂Cl₂N₈O₂₂
Molar mass: 1306.08 g/mol
Exact mass: 1304.3356 Da
logP: -0.13Crippen estimate
Polar surface area: 486.0 Å²
H-bond donors / acceptors: 18 / 22
Rotatable bonds: 11
Stereocentres: R, R, R, S, R, S, S, R, R, S, S, R, R, Sin SMILES atom order

Identifiers

CAS number

101485-50-1

SMILES

CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)O)O)Cl)Cl)O)NC

InChIKey

QCHYVJAUGVHJHX-PZIRYZLHSA-N

InChI

InChI=1S/C59H62Cl2N8O22/c1-20(2)10-30(63-3)52(80)68-44-46(75)22-5-8-34(28(60)12-22)88-36-14-24-15-37(51(36)91-59-50(79)49(78)48(77)38(19-70)90-59)89-35-9-6-23(13-29(35)61)47(76)45-57(85)67-43(58(86)87)27-16-25(71)17-33(73)40(27)26-11-21(4-7-32(26)72)41(54(82)69-45)66-55(83)42(24)65-53(81)31(18-39(62)74)64-56(44)84/h4-9,11-17,20,30-31,38,41-50,59,63,70-73,75-79H,10,18-19H2,1-3H3,(H2,62,74)(H,64,84)(H,65,81)(H,66,83)(H,67,85)(H,68,80)(H,69,82)(H,86,87)/t30-,31+,38-,41-,42-,43+,44-,45+,46-,47-,48-,49+,50-,59+/m1/s1

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Work with Desvancosaminyl 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

Similar compounds

Vancomycin1404-90-682 % similar Vancocin hydrochloride1404-93-950 % similar Oritavancin171099-57-345 % similar LY 333328 diphosphate192564-14-044 % similar Dalbavancin171500-79-141 % similar

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

Elsewhere

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