1.0 2010-04-08 22:11:27 UTC 2015-07-20 23:11:07 UTC FDB014761 Hovenolactone Sapogenin from Hovenia dulcis (raisin tree) C30H48O5 488.6991 488.350174646 (2'S,3S,4'bR,7'S,10'aR)-7'-hydroxy-2'-[(2S,3S)-3-[(2R)-2-hydroxy-4-methylpent-3-en-1-yl]-3-methyloxiran-2-yl]-4'b,8',8',10'a-tetramethyl-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-5-one (2'S,3S,4'bR,7'S,10'aR)-7'-hydroxy-2'-[(2S,3S)-3-[(2R)-2-hydroxy-4-methylpent-3-en-1-yl]-3-methyloxiran-2-yl]-4'b,8',8',10'a-tetramethyl-decahydrospiro[oxolane-3,1'-phenanthrene]-5-one 85206-97-9 [H][C@@]1(CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]2(C)[C@@]11COC(=O)C1)[C@@H]1O[C@@]1(C)C[C@@H](O)C=C(C)C InChI=1S/C30H48O5/c1-18(2)14-19(31)15-29(7)25(35-29)20-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)30(20)16-24(33)34-17-30/h14,19-23,25,31-32H,8-13,15-17H2,1-7H3/t19-,20+,21?,22?,23-,25-,27-,28+,29-,30-/m0/s1 NICHEDAQBKUSBN-XNHBMLHPSA-N belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Phenanthrenes and derivatives Organic compounds Benzenoids Phenanthrenes and derivatives Aliphatic heteropolycyclic compounds Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Dialkyl ethers Epoxides Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Secondary alcohols Tetrahydrofurans Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dialkyl ether Ether Gamma butyrolactone Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxirane Phenanthrene Secondary alcohol Tetrahydrofuran logp 4.23 ALOGPS logs -5.34 ALOGPS solubility 2.23e-03 g/l ALOGPS melting_point Mp 226-228° logp 4.31 ChemAxon pka_strongest_acidic 14.8 ChemAxon pka_strongest_basic -0.83 ChemAxon iupac (2'S,3S,4'bR,7'S,10'aR)-7'-hydroxy-2'-[(2S,3S)-3-[(2R)-2-hydroxy-4-methylpent-3-en-1-yl]-3-methyloxiran-2-yl]-4'b,8',8',10'a-tetramethyl-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-5-one ChemAxon average_mass 488.6991 ChemAxon mono_mass 488.350174646 ChemAxon smiles [H][C@@]1(CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]2(C)[C@@]11COC(=O)C1)[C@@H]1O[C@@]1(C)C[C@@H](O)C=C(C)C ChemAxon formula C30H48O5 ChemAxon inchi InChI=1S/C30H48O5/c1-18(2)14-19(31)15-29(7)25(35-29)20-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)30(20)16-24(33)34-17-30/h14,19-23,25,31-32H,8-13,15-17H2,1-7H3/t19-,20+,21?,22?,23-,25-,27-,28+,29-,30-/m0/s1 ChemAxon inchikey NICHEDAQBKUSBN-XNHBMLHPSA-N ChemAxon polar_surface_area 79.29 ChemAxon refractivity 136.77 ChemAxon polarizability 57.3 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14943 Specdb::CMs 44654 Specdb::CMs 166097 Specdb::MsMs 72183 Specdb::MsMs 72184 Specdb::MsMs 72185 Specdb::MsMs 131016 Specdb::MsMs 131017 Specdb::MsMs 131018 Specdb::MsMs 2694234 Specdb::MsMs 2694235 Specdb::MsMs 2694236 Specdb::MsMs 2987184 Specdb::MsMs 2987185 Specdb::MsMs 2987186 HMDB35957 #<Reference:0x000055ce2ef19698>