Chemical Properties of Neotigogenin (CAS 470-01-9)

Neotigogenin

Download as PDF file Download as Excel file Download as 2D mole file Predict properties

InChI
InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16?,17?,18?,19-,20?,21?,22?,23?,24?,25?,26?,27?/m1/s1
InChI Key
GMBQZIIUCVWOCD-ICOJOGTOSA-N
Formula
C27H44O3
SMILES
CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC32C)OC12CCC(C)CO2
Molecular Weight1
416.64
CAS
470-01-9
Sources

Physical Properties

Property Value Unit Source
Δf 84.47 kJ/mol Joback Calculated Property
Δfgas -699.48 kJ/mol Joback Calculated Property
Δfus 47.37 kJ/mol Joback Calculated Property
Δvap 96.77 kJ/mol Joback Calculated Property
logPoct/wat 5.79 Crippen Calculated Property
Pc 1236.35 kPa Joback Calculated Property
Tboil 1006.27 K Joback Calculated Property
Tc 1247.23 K Joback Calculated Property
Tfus 637.27 K Joback Calculated Property
Vc 1.28 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 1428.95 J/mol×K 1006.27 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (ring) 2
-OH (alcohol) 1
>C< (ring) 3
-CH3 4
>CH- (ring) 9
-CH2- (ring) 11

Similar Compounds

Sarsasapogenin. Tigogenin. Smilagenin. Gitogenin. 10-Hydroxy-6,10-epoxy-7(14)-isodaucane. 7,10-Epoxy-10-methoxysalvialane. 12-ethoxy-8 «alpha»,12-epoxy-13,14,15,16-tertanorlabdane. Cryptofauronol. Bakerol. 13-ethoxy-8 «alpha»,13-epoxy-14,15,16-trinorlabdane. Diosgenin. 7,10-Epoxy-10-hydroxysalvianane. 10-Hydroxy-7,10-epoxysalvialane. 4,7-Methanobenzofuran, 2,2'-oxybis[octahydro-7,8,8-trimethyl-, [2«alpha»(2'R*,3'aS*,4'R*,7'R*,7'aS*),3a«alpha»,4«alpha»,7«alpha»,7a«alpha»]-. 3Alpha,5alpha-cycloandrostan-6beta-ol,17-ethylenedioxy.

Find more compounds similar to Neotigogenin.

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.