1.0 2010-04-08 22:06:13 UTC 2019-11-26 03:00:00 UTC FDB004405 (24S)-24-Ethylbrassinone (24s)-24-ethylbrassinone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (24s)-24-ethylbrassinone can be found in tea, which makes (24s)-24-ethylbrassinone a potential biomarker for the consumption of this food product. (22R,23R,24S)-2a,3a,22,23-tetrahydroxy-24-ethyl-5a-cholestan-6-one 24(S)-ETHYL-BRASSINONE C29H50O5 478.7043 478.36582471 (2R,4R,5S,7S,10S,15S)-14-[(3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one (2R,4R,5S,7S,10S,15S)-14-[(3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one 2025-56-1 [H][C@@]12CC(=O)[C@@]3([H])C[C@H](O)[C@H](O)C[C@]3(C)C1CC[C@]1(C)C(CCC21)C(C)[C@@H](O)[C@H](O)[C@@H](CC)C(C)C InChI=1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16?,17-,18-,19?,20?,21?,22+,24-,25+,26+,27+,28+,29+/m0/s1 WADMTJKRYLAHQV-CVNRPTOBSA-N belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Stigmastanes and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Aliphatic homopolycyclic compounds 3-alpha-hydroxysteroids 6-oxosteroids C24-propyl sterols and derivatives Cyclic alcohols and derivatives Ecdysteroids Hydrocarbon derivatives Ketones Organic oxides Secondary alcohols Tetrahydroxy bile acids, alcohols and derivatives Triterpenoids 2-hydroxysteroid 22-hydroxysteroid 23-hydroxysteroid 3-alpha-hydroxysteroid 3-hydroxysteroid 6-oxosteroid Alcohol Aliphatic homopolycyclic compound Bile acid, alcohol, or derivatives C24-propyl-sterol-skeleton Carbonyl group Cyclic alcohol Ecdysteroid Hydrocarbon derivative Hydroxy bile acid, alcohol, or derivatives Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol Stigmastane-skeleton Tetrahydroxy bile acid, alcohol, or derivatives Triterpenoid logp 3.27 ALOGPS logs -4.26 ALOGPS solubility 2.61e-02 g/l ALOGPS logp 3.95 ChemAxon pka_strongest_acidic 13.45 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac (2R,4R,5S,7S,10S,15S)-14-[(3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one ChemAxon average_mass 478.7043 ChemAxon mono_mass 478.36582471 ChemAxon smiles [H][C@@]12CC(=O)[C@@]3([H])C[C@H](O)[C@H](O)C[C@]3(C)C1CC[C@]1(C)C(CCC21)C(C)[C@@H](O)[C@H](O)[C@@H](CC)C(C)C ChemAxon formula C29H50O5 ChemAxon inchi InChI=1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16?,17-,18-,19?,20?,21?,22+,24-,25+,26+,27+,28+,29+/m0/s1 ChemAxon inchikey WADMTJKRYLAHQV-CVNRPTOBSA-N ChemAxon polar_surface_area 97.99 ChemAxon refractivity 133.82 ChemAxon polarizability 56.45 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 102837 Specdb::MsMs 102838 Specdb::MsMs 102839 Specdb::MsMs 168720 Specdb::MsMs 168721 Specdb::MsMs 168722 Specdb::MsMs 3600425 Specdb::MsMs 3600426 Specdb::MsMs 3600427 Specdb::MsMs 3600428 Specdb::MsMs 3600429 Specdb::MsMs 3600430 Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442