1.0 2010-04-08 22:09:59 UTC 2019-11-26 03:06:11 UTC FDB012103 Homodolicholide Constituent of Dolichos lablab (hyacinth bean). Homodolicholide is found in hyacinth bean and pulses. 28-Homodolicholide 2a,3a,22R,23R-Tetrahydroxy-B-homo-7-oxa-5a-stigmast-24(28)-en-6-one C29H48O6 492.6878 492.345089268 15-[(5E)-3,4-dihydroxy-5-(propan-2-yl)hept-5-en-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-8-one 15-[(5E)-3,4-dihydroxy-5-isopropylhept-5-en-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-8-one 86630-40-2 C\C=C(/C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C InChI=1S/C29H48O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h7,15-16,18-26,30-33H,8-14H2,1-6H3/b17-7+ LRRBQWHWKJDDAW-REZTVBANSA-N belongs to the class of organic compounds known as brassinolides and derivatives. These are cholestane based steroid lactones containing benzo[c]indeno[5,4-e]oxepin-3-one. Brassinolides and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Aliphatic heteropolycyclic compounds Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxepanes Secondary alcohols Alcohol Aliphatic heteropolycyclic compound Brassinolide-skeleton Caprolactone Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxepane Secondary alcohol logp 3.36 ALOGPS logs -4.27 ALOGPS solubility 2.63e-02 g/l ALOGPS melting_point Mp 227-228° (214-216° dec., sinters at 200°) logp 3.25 ChemAxon pka_strongest_acidic 13.3 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 15-[(5E)-3,4-dihydroxy-5-(propan-2-yl)hept-5-en-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-8-one ChemAxon average_mass 492.6878 ChemAxon mono_mass 492.345089268 ChemAxon smiles C\C=C(/C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C ChemAxon formula C29H48O6 ChemAxon inchi InChI=1S/C29H48O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h7,15-16,18-26,30-33H,8-14H2,1-6H3/b17-7+ ChemAxon inchikey LRRBQWHWKJDDAW-REZTVBANSA-N ChemAxon polar_surface_area 107.22 ChemAxon refractivity 135.78 ChemAxon polarizability 56.41 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24194 Specdb::CMs 43574 Specdb::CMs 173133 Specdb::MsMs 56232 Specdb::MsMs 56233 Specdb::MsMs 56234 Specdb::MsMs 111603 Specdb::MsMs 111604 Specdb::MsMs 111605 Specdb::MsMs 2288184 Specdb::MsMs 2288185 Specdb::MsMs 2288186 Specdb::MsMs 2647206 Specdb::MsMs 2647207 Specdb::MsMs 2647208 HMDB33907 #<Reference:0x000055ce307c9cd8> Hyacinth bean Type 1 specific Lablab purpureus 35936 Pulses Unknown generic