chempirical

Everolimus O-ethyl impurity

C54H85NO14CAS 1704711-12-5972.27 g/mol

Open in Covalent MOL file
OOOONOOOOOHOOOHOOH
AlcoholAlkeneAmideEsterEtherKetoneLactamLactone

Properties

Molecular formula
C54H85NO14
Molar mass
972.27 g/mol
Exact mass
971.5970 Da
logP
6.59Crippen estimate
Polar surface area
204.7 Ų
H-bond donors / acceptors
3 / 14
Rotatable bonds
10
Stereocentres
S, R, R, S, S, R, R, R, R, S, R, S, R, Rin SMILES atom order
Double bonds
E, Z, E, EE/Z, in SMILES order

Identifiers

CAS number
1704711-12-5
SMILES
CCO[C@H]/1CC2CC[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@@H](/C=C(/[C@H]([C@H](C(=O)[C@@H](C[C@@H](/C=C\C=C\C=C1/C)C)C)OC)O)\C)C)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OCCO)O)C
InChIKey
ZAZQORCAKVOXCS-QFWYAPAOSA-N
InChI
InChI=1S/C54H85NO14/c1-11-66-45-31-41-22-20-39(8)54(63,69-41)51(60)52(61)55-24-16-15-19-42(55)53(62)68-46(36(5)29-40-21-23-44(67-26-25-56)47(30-40)64-9)32-43(57)35(4)28-38(7)49(59)50(65-10)48(58)37(6)27-33(2)17-13-12-14-18-34(45)3/h12-14,17-18,28,33,35-37,39-42,44-47,49-50,56,59,63H,11,15-16,19-27,29-32H2,1-10H3/b14-12+,17-13-,34-18+,38-28+/t33-,35-,36-,37-,39-,40+,41?,42+,44-,45+,46+,47-,49-,50+,54-/m1/s1

Weigh it out

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

Work with Everolimus O-ethyl impurity

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

Everolimus159351-69-693 % similar Rapamycin53123-88-983 % similar Ridaforolimus572924-54-080 % similar Temsirolimus162635-04-380 % similar Zotarolimus221877-54-975 % similar Ascomycin104987-12-439 % similar Immunomycin11011-38-439 % similar (-)-Pimecrolimus137071-32-038 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook