Anidulafungin

C₅₈H₇₃N₇O₁₇CAS 166663-25-81140.25 g/mol

Open in Covalent MOL file

Alcohol Amide Ether Lactam Phenol

Properties

Molecular formula: C₅₈H₇₃N₇O₁₇
Molar mass: 1140.25 g/mol
Exact mass: 1139.5063 Da
logP: -0.93Crippen estimate
Polar surface area: 377.4 Å²
H-bond donors / acceptors: 14 / 17
Rotatable bonds: 14
Stereocentres: S, R, R, S, S, S, S, S, S, R, S, R, S, S, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed88.2% of notifiers
H319 Causes serious eye irritation94.1% of notifiers
H361 Suspected of damaging fertility or the unborn child88.2% of notifiers

Aggregated from 34 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P318, P330, P337+P317, P405, P501

Identifiers

CAS number

166663-25-8

SMILES

CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC=C(C=C7)O)O)O)[C@@H](C)O)C)O)O)O

InChIKey

JHVAMHSQVVQIOT-MFAJLEFUSA-N

InChI

InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1

Weigh it out

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

Work with Anidulafungin

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

Rezafungin1396640-59-783 % similar Micafungin235114-32-669 % similar Micafungin sodium208538-73-267 % similar Pneumocandin B0135575-42-753 % similar Micafungin fr-179642 impurity (acid)168110-44-951 % similar Caspofungin162808-62-047 % similar Caspofungin acetate179463-17-345 % similar Caspofungin impurity A1202167-57-442 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook