1.0 2019-08-26 17:01:42 UTC 2019-11-26 03:24:12 UTC FDB093528 campestanyl-16:0 C47H80O2 677.155 676.615831816 (3R,6R)-6-[(1S,2S,10R,11S,14R,15R)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,3-dimethylheptyl hexadecanoate (3R,6R)-6-[(1S,2S,10R,11S,14R,15R)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,3-dimethylheptyl hexadecanoate [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CC[C@@]([H])(CC)C(C)C)[C@@]3(C)CC[C@]21[H] InChI=1S/C47H80O2/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/h13-14,16-17,27,36-38,40-44H,8-12,15,18-26,28-35H2,1-7H3/b14-13-,17-16-/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 TXNOTJVZNDGTOR-DCBLFMKISA-N belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. Bile acids, alcohols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Aliphatic homopolycyclic compounds Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Steroid esters Aliphatic homopolycyclic compound Bile acid, alcohol, or derivatives Carbonyl group Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Steroid ester logp 9.91 ALOGPS logs -7.94 ALOGPS solubility 7.33e-06 g/l ALOGPS logp 14.75 ChemAxon pka_strongest_basic -7 ChemAxon iupac (3R,6R)-6-[(1S,2S,10R,11S,14R,15R)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,3-dimethylheptyl hexadecanoate ChemAxon average_mass 677.155 ChemAxon mono_mass 676.615831816 ChemAxon smiles [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CC[C@@]([H])(CC)C(C)C)[C@@]3(C)CC[C@]21[H] ChemAxon formula C47H80O2 ChemAxon inchi InChI=1S/C47H80O2/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/h13-14,16-17,27,36-38,40-44H,8-12,15,18-26,28-35H2,1-7H3/b14-13-,17-16-/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 ChemAxon inchikey TXNOTJVZNDGTOR-DCBLFMKISA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 198.09 ChemAxon polarizability 86.48 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 3609283 Specdb::MsMs 3609284 Specdb::MsMs 3609285 Specdb::MsMs 3609286 Specdb::MsMs 3609287 Specdb::MsMs 3609288 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