1.0 2016-09-30 23:25:07 UTC 2020-04-22 15:18:19 UTC BMDB0006719 BMDB06719 5,6-trans-Vitamin D3 3-[(2E)-2-[(1R,3AS,7ar)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol 5,6-trans-Cholecalciferol trans-Vitamin D3 C27H44O 384.6377 384.33921603 (1S,3E)-3-{2-[(1R,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol trans-vitamin D3 22350-41-0 CC(C)CCC[C@@H](C)[C@H]1CCC2([H])\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CCC1=C InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13+/t21-,24+,25-,26?,27-/m1/s1 QYSXJUFSXHHAJI-YYJGPZIQSA-N belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Vitamin D and derivatives Vitamin D and derivatives Cyclic alcohols and derivatives Hydrocarbon derivatives Secondary alcohols Triterpenoids Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Hydrocarbon derivative Organic oxygen compound Organooxygen compound Secondary alcohol Triterpenoid Aliphatic homopolycyclic compounds Solid logp 7.98 ALOGPS logs -6.01 ALOGPS logp 7.13 ChemAxon pka_strongest_acidic 18.38 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac (1S,3E)-3-{2-[(1R,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol ChemAxon average_mass 384.6377 ChemAxon mono_mass 384.33921603 ChemAxon smiles CC(C)CCC[C@@H](C)[C@H]1CCC2([H])\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CCC1=C ChemAxon formula C27H44O ChemAxon inchi InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13+/t21-,24+,25-,26?,27-/m1/s1 ChemAxon inchikey QYSXJUFSXHHAJI-YYJGPZIQSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 123.22 ChemAxon polarizability 49.54 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 1 ChemAxon donor_count 1 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::CMs 25609 Specdb::CMs 39061 Specdb::CMs 147129 Specdb::MsMs 322753 Specdb::MsMs 322754 Specdb::MsMs 322755 Specdb::MsMs 370738 Specdb::MsMs 370739 Specdb::MsMs 370740 Specdb::MsMs 2415130 Specdb::MsMs 2415131 Specdb::MsMs 2415132 Specdb::MsMs 2547114 Specdb::MsMs 2547115 Specdb::MsMs 2547116 12303099 FDB024037 35016020