1.0 2020-04-02 17:53:18 UTC 2020-04-02 17:53:19 UTC FDB097370 Spinasterol-alpha C57H98O6 879.405 878.736340876 (2S,5S,7S,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol (2S,5S,7S,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC InChI=1S/C57H98O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-32-29-26-24-22-20-17-14-11-8-5-2/h7,10,16,19,23-26,28,30,33,35,54H,4-6,8-9,11-15,17-18,20-22,27,29,31-32,34,36-53H2,1-3H3/b10-7-,19-16-,25-23-,26-24-,30-28-,35-33-/t54-/m0/s1 ISSDVCAZGDNZNW-XZZXKDSRSA-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 3-hydroxy delta-7-steroids Cyclic alcohols and derivatives Delta-7-steroids Hydrocarbon derivatives Secondary alcohols Triterpenoids 3-beta-hydroxysteroid 3-hydroxy-delta-7-steroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Delta-7-steroid Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol Stigmastane-skeleton Triterpenoid logp 7.46 ALOGPS logs -7.08 ALOGPS solubility 3.40e-05 g/l ALOGPS logp 7.48 ChemAxon pka_strongest_acidic 18.36 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac (2S,5S,7S,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol ChemAxon average_mass 879.405 ChemAxon mono_mass 878.736340876 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C57H98O6 ChemAxon inchi InChI=1S/C57H98O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-32-29-26-24-22-20-17-14-11-8-5-2/h7,10,16,19,23-26,28,30,33,35,54H,4-6,8-9,11-15,17-18,20-22,27,29,31-32,34,36-53H2,1-3H3/b10-7-,19-16-,25-23-,26-24-,30-28-,35-33-/t54-/m0/s1 ChemAxon inchikey ISSDVCAZGDNZNW-XZZXKDSRSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 130.88 ChemAxon polarizability 52.63 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 241348 Specdb::MsMs 241349 Specdb::MsMs 241350 Specdb::MsMs 243403 Specdb::MsMs 243404 Specdb::MsMs 243405 Alfalfa Type 1 specific Medicago sativa 3879 Milk (Cow) Type 2 specific 74.37 336.0 0.26 uM Spinach Type 1 specific Spinacia oleracea 3562