1.0 2019-08-26 17:01:38 UTC 2019-11-26 03:24:12 UTC FDB093526 24-methylenecycloartanyl ferulate C47H78O2 675.139 674.600181752 (16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate [H]\C(CC)=C(/[H])C\C([H])=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/C47H78O2/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/h10-11,13-14,16-17,27,36-38,40-44H,8-9,12,15,18-26,28-35H2,1-7H3/b11-10-,14-13-,17-16-/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 VQUUVZGVBPYGJU-RSWKHDOOSA-N belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Cycloartanols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cycloartanols and derivatives Aromatic homopolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Anisoles Carbonyl compounds Cinnamic acid esters Coumaric acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Steroid esters Styrenes Triterpenoids 1-hydroxy-2-unsubstituted benzenoid 9b,19-cyclo-lanostane-skeleton Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Aromatic homopolycyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Cycloartane-skeleton Cycloartanol-skeleton Enoate ester Ether Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxycinnamic acid or derivatives Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Phenol ether Phenoxy compound Steroid ester Styrene Triterpenoid logp 8.04 ALOGPS logs -7.24 ALOGPS solubility 3.56e-05 g/l ALOGPS logp 10.47 ChemAxon pka_strongest_acidic 9.87 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac (16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate ChemAxon average_mass 675.139 ChemAxon mono_mass 674.600181752 ChemAxon smiles [H]\C(CC)=C(/[H])C\C([H])=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 C47H78O2 ChemAxon inchi InChI=1S/C47H78O2/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/h10-11,13-14,16-17,27,36-38,40-44H,8-9,12,15,18-26,28-35H2,1-7H3/b11-10-,14-13-,17-16-/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 ChemAxon inchikey VQUUVZGVBPYGJU-RSWKHDOOSA-N ChemAxon polar_surface_area 55.76 ChemAxon refractivity 183.52 ChemAxon polarizability 75.43 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 3609271 Specdb::MsMs 3609272 Specdb::MsMs 3609273 Specdb::MsMs 3609274 Specdb::MsMs 3609275 Specdb::MsMs 3609276 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