1.0 2010-04-08 22:13:28 UTC 2019-11-26 03:15:38 UTC FDB018056 (24S)-Ergost-4-en-3-one Isolated from Glycine max (soybean). (24S)-Ergost-4-en-3-one is found in pulses. (24S)-Ergost-4-en-3-one C28H46O 398.6642 398.354866094 (1S,2R,10S,11S,14R,15R)-14-[(2R,5S)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one (1S,2R,10S,11S,14R,15R)-14-[(2R,5S)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one 51014-22-3 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19-,20+,23-,24+,25-,26-,27-,28+/m0/s1 QQIOPZFVTIHASB-WUYCRTRWSA-N belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Ergosterols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids Aliphatic homopolycyclic compounds 3-oxo delta-4-steroids Cyclohexenones Delta-4-steroids Hydrocarbon derivatives Organic oxides 3-oxo-delta-4-steroid 3-oxosteroid Aliphatic homopolycyclic compound Carbonyl group Cyclic ketone Cyclohexenone Delta-4-steroid Ergosterol-skeleton Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid logp 6.40 ALOGPS logs -7.32 ALOGPS solubility 1.92e-05 g/l ALOGPS logp 7.97 ChemAxon pka_strongest_acidic 19.09 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac (1S,2R,10S,11S,14R,15R)-14-[(2R,5S)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one ChemAxon average_mass 398.6642 ChemAxon mono_mass 398.354866094 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C ChemAxon formula C28H46O ChemAxon inchi InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19-,20+,23-,24+,25-,26-,27-,28+/m0/s1 ChemAxon inchikey QQIOPZFVTIHASB-WUYCRTRWSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 124.11 ChemAxon polarizability 51.61 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13130 Specdb::CMs 152077 Specdb::MsMs 79449 Specdb::MsMs 79450 Specdb::MsMs 79451 Specdb::MsMs 140058 Specdb::MsMs 140059 Specdb::MsMs 140060 Specdb::MsMs 2318864 Specdb::MsMs 2318865 Specdb::MsMs 2318866 Specdb::MsMs 2617331 Specdb::MsMs 2617332 Specdb::MsMs 2617333 HMDB38658 #<Reference:0x000055ce33294bc0> Pulses Unknown generic