chempirical

Tilmicosin phosphate

C46H83N2O17PCAS 137330-13-3967.14 g/mol

Open in Covalent MOL file
OOOHOOOHONHONOOOHOOHOPOHOOH
AcetalAlcoholAlkeneEsterEtherKetoneLactonePhosphateTertiary amine

Properties

Molecular formula
C46H83N2O17P
Molar mass
967.14 g/mol
Exact mass
966.5429 Da
logP
2.41Crippen estimate
Polar surface area
263.9 Ų
H-bond donors / acceptors
7 / 16
Rotatable bonds
12
Stereocentres
R, R, R, R, S, S, R, R, R, S, S, R, R, S, R, R, R, R, Rin SMILES atom order
Double bonds
E, EE/Z, in SMILES order

Identifiers

CAS number
137330-13-3
SMILES
CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CCN3C[C@@H](C[C@@H](C3)C)C)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC.OP(=O)(O)O
InChIKey
NESIVXZOSKKUDP-ARVJLQODSA-N
InChI
InChI=1S/C46H80N2O13.H3O4P/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45;1-5(2,3)4/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3;(H3,1,2,3,4)/b15-14+,25-19+;/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-;/m1./s1

Weigh it out

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

Work with Tilmicosin phosphate

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

Tilmicosin108050-54-093 % similar Tylosin phosphate1405-53-469 % similar Tylosin1401-69-064 % similar Tylosin tartrate74610-55-260 % similar Leucomycin1392-21-830 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook