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Predicted properties of the compound entered.

ID ABGRNEHUYIVLON-PEIHXERCSA-N
Formula C44H70N4O9
IUPAC Name (1S,2R,5R,6S,7R,8R,11R,13R,17S,18R)-18-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-6,7-dihydroxy-2,6,8,11,13,17-hexamethyl-1'-(quinolin-2-ylmethyl)-4,14,16-trioxa-9-azaspiro[bicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one
SMILES
Standard InChI
Standard InChIKey
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Other Names and Identifiers
Standard InChI (User Input) InChI=1S/C44H70N4O9/c1-11-35-43(8,52)38(50)30(6)45-24-26(2)23-42(7)39(55-41-36(49)34(47(9)10)22-27(3)53-41)28(4)37(29(5)40(51)54-35)56-44(57-42)18-20-48(21-19-44)25-32-17-16-31-14-12-13-15-33(31)46-32/h12-17,26-30,34-39,41,45,49-50,52H,11,18-25H2,1-10H3/t26-,27-,28+,29-,30-,34+,35-,36-,37+,38-,39-,41+,42-,43-/m1/s1
Standard InChIKey (User Input) InChIKey=ABGRNEHUYIVLON-PEIHXERCSA-N
Non-Standard InChI
Non-Standard InChIKey
Other Names and Identifiers
For more property data (~2,100 data sets per compound) with higher accuracy , try our new database.
Mol-Instincts Database
 
Property Value Unit Accuracy
Absolute Entropy of Ideal Gas at 298.15K and 1bar - - -
Acentric Factor - - -
Critical Compressibility Factor - - -
Critical Pressure - - -
Critical Temperature - - -
Critical Volume - - -
Enthalpy of Formation for Ideal Gas at 298.15K - - -
Liquid Molar Volume at 298.15K - - -
Molecular Weight - - -
Net Standard State Enthalpy of Combustion at 298.15K - - -
Normal Boiling Point - - -
Melting Point - - -
Refractive Index - - -
Solubility Parameter at 298.15K - - -
Standard State Absolute Entropy at 298.15K and 1bar - - -
Standard State Enthalpy of Formation at 298.15K and 1bar - - -
Magnetic Susceptibility - - -
Polarizability - - -
Flash Point - - -
Parachor - - -
Lower Flammability Limit Temperature - - -
Lower Flammability Limit Volume Percent - - -
Upper Flammability Limit Temperature - - -
Upper Flammability Limit Volume Percent - - -
Liquid Density at Normal Boiling Point - - -
Heat of Vaporization at 298.15K - - -
Heat of Vaporization at Normal Boiling Point - - -
Water Solubility - - -
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1H NMR prediction -
13C NMR prediction -
COSY -
HSQC/HMBC prediction -
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