1.0 2020-04-02 17:52:42 UTC 2025-11-19 03:07:55 UTC FDB097364 Sitostanol-beta C12H14N2O7 298.251 298.080100799 (2S,5S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol (2S,5S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol OC[C@H](\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O InChI=1S/C12H14N2O7/c15-5-9(12(20)21)13-2-1-6-3-7(10(16)17)14-8(4-6)11(18)19/h1-3,8-9,14-15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)/b6-1-,13-2-/t8-,9-/m0/s1 FPSPMXPRFYBHKR-UQXOTDKOSA-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-beta-hydroxysteroids C24-propyl sterols and derivatives Cyclic alcohols and derivatives Hydrocarbon derivatives Secondary alcohols Triterpenoids 3-beta-hydroxysteroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound C24-propyl-sterol-skeleton Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol Stigmastane-skeleton Triterpenoid logp 7.23 ALOGPS logs -7.56 ALOGPS solubility 1.14e-05 g/l ALOGPS logp 8.25 ChemAxon pka_strongest_acidic 18.3 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac (2S,5S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol ChemAxon average_mass 298.251 ChemAxon mono_mass 298.080100799 ChemAxon smiles OC[C@H](\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O ChemAxon formula C12H14N2O7 ChemAxon inchi InChI=1S/C12H14N2O7/c15-5-9(12(20)21)13-2-1-6-3-7(10(16)17)14-8(4-6)11(18)19/h1-3,8-9,14-15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)/b6-1-,13-2-/t8-,9-/m0/s1 ChemAxon inchikey FPSPMXPRFYBHKR-UQXOTDKOSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 128.92 ChemAxon polarizability 54.73 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 240025 Specdb::MsMs 240026 Specdb::MsMs 240027 Specdb::MsMs 242080 Specdb::MsMs 242081 Specdb::MsMs 242082 Almond Type 1 specific Prunus dulcis 3755 Brazil nut Type 1 specific Bertholletia excelsa 3645 Broccoli Type 1 specific Brassica oleracea var. italica 36774 Brussel sprouts Type 1 specific Brassica oleracea var. gemmifera 178616 Cashew nut Type 1 specific Anacardium occidentale 171929 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Celeriac Type 1 specific Apium graveolens var. rapaceum 278110 Chocolate Type 2 specific Common hazelnut Type 1 specific Corylus avellana 13451 Common walnut Type 1 specific Juglans regia 51240 Common wheat Type 1 specific Triticum aestivum 4565 Flaxseed Type 1 specific Linum usitatissimum 4006 Garden tomato Type 1 specific Solanum lycopersicum 4081 Milk (Cow) Type 2 specific 1.1125 1.19 1.04 uM Peanut Type 1 specific Arachis hypogaea 3818 Pecan nut Type 1 specific Carya illinoinensis 32201 Pine nut Type 1 specific Pinus 3337 Pistachio Type 1 specific Pistacia vera 55513 Poppy Type 1 specific Papaver 3468 Sunflower Type 1 specific Helianthus annuus 4232