chempirical

Zotarolimus

C52H79N5O12CAS 221877-54-9966.23 g/mol

Open in Covalent MOL file
OHOOOONOONNNNOOHOOO
AlcoholAlkeneAmideEsterEtherKetoneLactamLactone

Properties

Molecular formula
C52H79N5O12
Molar mass
966.23 g/mol
Exact mass
965.5725 Da
logP
6.05Crippen estimate
Polar surface area
218.8 Ų
H-bond donors / acceptors
2 / 15
Rotatable bonds
7
Stereocentres
S, S, R, R, S, S, R, S, S, R, R, R, R, R, Sin SMILES atom order
Double bonds
E, E, EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
221877-54-9
SMILES
CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](n3cnnn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey
CGTADGCBEXYWNE-JUKNQOCSSA-N
InChI
InChI=1S/C52H79N5O12/c1-31-16-12-11-13-17-32(2)43(65-8)28-39-21-19-37(7)52(64,69-39)49(61)50(62)56-23-15-14-18-41(56)51(63)68-44(34(4)26-38-20-22-40(45(27-38)66-9)57-30-53-54-55-57)29-42(58)33(3)25-36(6)47(60)48(67-10)46(59)35(5)24-31/h11-13,16-17,25,30-31,33-35,37-41,43-45,47-48,60,64H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,32-17+,36-25+/t31-,33-,34-,35-,37-,38+,39+,40+,41+,43+,44+,45-,47-,48+,52-/m1/s1

Weigh it out

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

Names and synonyms

7 names
  • Rapamycin, 42-deoxy-42-(1H-tetrazol-1-yl)-, (42S)-
  • (42S)-42-Deoxy-42-(1H-tetrazol-1-yl)rapamycin
  • A 179578
  • ABT 578
  • 42-(1-Tetrazolyl)rapamycin
  • Resolute
  • Endeavor

Work with Zotarolimus

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

Rapamycin53123-88-984 % similar Everolimus159351-69-680 % similar Ridaforolimus572924-54-079 % similar Temsirolimus162635-04-377 % similar Everolimus O-ethyl impurity1704711-12-575 % similar Ascomycin104987-12-437 % similar Immunomycin11011-38-437 % similar (-)-Pimecrolimus137071-32-037 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook