1.0 2019-08-26 17:01:47 UTC 2019-11-26 03:24:12 UTC FDB093530 sitostanyl-16:0 C47H82O2 679.171 678.63148188 (1S,2S,5S,11S,14R,15R)-14-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl hexadecanoate (1S,2S,5S,11S,14R,15R)-14-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl hexadecanoate [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)[C@@]([H])(CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CC[C@@]([H])(CC)C(C)C)[C@@]4(C)CC[C@]23[H])C1 InChI=1S/C47H82O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h13-14,16-17,36-44H,8-12,15,18-35H2,1-7H3/b14-13-,17-16-/t37-,38-,39+,40+,41+,42-,43+,44+,46+,47-/m1/s1 TXVXENVDAXNFGF-XISMZNDPSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aliphatic homopolycyclic compounds C24-propyl sterols and derivatives Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Steroid esters Aliphatic homopolycyclic compound C24-propyl-sterol-skeleton Carbonyl group Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Steroid Steroid ester Triterpenoid logp 10.22 ALOGPS logs -7.96 ALOGPS solubility 7.14e-06 g/l ALOGPS logp 15.17 ChemAxon pka_strongest_basic -7 ChemAxon iupac (1S,2S,5S,11S,14R,15R)-14-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl hexadecanoate ChemAxon average_mass 679.171 ChemAxon mono_mass 678.63148188 ChemAxon smiles [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)[C@@]([H])(CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CC[C@@]([H])(CC)C(C)C)[C@@]4(C)CC[C@]23[H])C1 ChemAxon formula C47H82O2 ChemAxon inchi InChI=1S/C47H82O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h13-14,16-17,36-44H,8-12,15,18-35H2,1-7H3/b14-13-,17-16-/t37-,38-,39+,40+,41+,42-,43+,44+,46+,47-/m1/s1 ChemAxon inchikey TXVXENVDAXNFGF-XISMZNDPSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 202.51 ChemAxon polarizability 89.38 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 3609295 Specdb::MsMs 3609296 Specdb::MsMs 3609297 Specdb::MsMs 3609298 Specdb::MsMs 3609299 Specdb::MsMs 3609300 Amaranth Type 1 specific Amaranthus 3564 Annual wild rice Type 1 specific Zizania aquatica 75727 Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Bulgur Type 2 specific Cereals and cereal products Unknown generic Common buckwheat Type 1 specific Fagopyrum esculentum 3617 Common wheat Type 1 specific Triticum aestivum 4565 Corn Type 1 specific Zea mays 4577 Flour Type 2 specific Hard wheat Type 1 specific Triticum durum 4567 Millet Type 1 specific Panicum miliaceum 4540 Oat Type 1 specific Avena sativa 4498 Oriental wheat Type 1 specific Triticum turanicum 376534 Quinoa Type 1 specific Chenopodium quinoa 63459 Red rice Type 1 specific Oryza rufipogon 4529 Rice Type 1 specific Oryza sativa 4530 Rye Type 1 specific Secale cereale 4550 Sorghum Type 1 specific Sorghum bicolor 4558 Soy bean Type 1 specific Glycine max 3847 Spelt Type 1 specific Triticum spelta 58933 Tartary buckwheat Type 1 specific Fagopyrum tataricum 62330 Teff Type 1 specific Eragrostis tef 110835 Triticale Type 1 specific X Triticosecale rimpaui Wheat Type 1 specific Triticum 4564 Wild rice Type 1 specific Zizania 15949