1.0 2016-09-30 22:45:41 UTC 2020-04-22 15:08:06 UTC BMDB0001420 BMDB01420 25,26-dihydroxyvitamin D 25,26-Dihydroxycholecalciferol 25,26-Dihydroxyvitamin D3 9,10-Secocholesta-5,7,10(19)-triene-3b,25,26-triol C27H44O3 416.6365 416.329045274 (6R)-6-[(1R,3aS,5Z,7aS)-5-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-1,2-diol 25,26-dihydroxyvitamin D 29261-12-9 [H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(O)CO)[C@@]1(C)CC\C(C2)=C\C=C1\C[C@@H](O)CCC1=C InChI=1S/C27H44O3/c1-19-7-11-24(29)17-22(19)9-8-21-13-15-27(4)23(16-21)10-12-25(27)20(2)6-5-14-26(3,30)18-28/h8-9,20,23-25,28-30H,1,5-7,10-18H2,2-4H3/b21-8-,22-9-/t20-,23+,24+,25-,26?,27+/m1/s1 WWGCQHXFACVYPT-JKVVTCAUSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Cyclic alcohols and derivatives Fatty alcohols Hydrocarbon derivatives Primary alcohols Secondary alcohols Tertiary alcohols Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Fatty acyl Fatty alcohol Hydrocarbon derivative Organic oxygen compound Organooxygen compound Primary alcohol Secondary alcohol Sesquiterpenoid Tertiary alcohol Aliphatic homopolycyclic compounds Solid logp 5.14 ALOGPS logs -4.73 ALOGPS logp 4.61 ChemAxon pka_strongest_acidic 14.04 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac (6R)-6-[(1R,3aS,5Z,7aS)-5-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-1,2-diol ChemAxon average_mass 416.6365 ChemAxon mono_mass 416.329045274 ChemAxon smiles [H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(O)CO)[C@@]1(C)CC\C(C2)=C\C=C1\C[C@@H](O)CCC1=C ChemAxon formula C27H44O3 ChemAxon inchi InChI=1S/C27H44O3/c1-19-7-11-24(29)17-22(19)9-8-21-13-15-27(4)23(16-21)10-12-25(27)20(2)6-5-14-26(3,30)18-28/h8-9,20,23-25,28-30H,1,5-7,10-18H2,2-4H3/b21-8-,22-9-/t20-,23+,24+,25-,26?,27+/m1/s1 ChemAxon inchikey WWGCQHXFACVYPT-JKVVTCAUSA-N ChemAxon polar_surface_area 60.69 ChemAxon refractivity 126.6 ChemAxon polarizability 52.24 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 288151 Specdb::MsMs 288152 Specdb::MsMs 288153 Specdb::MsMs 327178 Specdb::MsMs 327179 Specdb::MsMs 327180 Specdb::MsMs 2367907 Specdb::MsMs 2367908 Specdb::MsMs 2367909 Specdb::MsMs 2567102 Specdb::MsMs 2567103 Specdb::MsMs 2567104 Specdb::CMs 10030 Specdb::CMs 38065 Specdb::CMs 132643 Specdb::CMs 140377 35013032 FDB112203 53477727 89079