1.0 2016-09-30 23:22:37 UTC 2020-04-22 15:17:37 UTC BMDB0006500 BMDB06500 Previtamin D3 (3beta,6Z)-9,10-Secocholesta-5(10),6,8-trien-3-ol (6Z)-(3S)-9,10-Seco-5(10),6,8-cholestatrien-3-ol Previtamin D(3) Previtamin d_3 / precholecalciferol / (6Z)-tacalciol Previtamin D(3), (3beta,6E)-isomer 14-Epi-19-nortachysterol Previtamin D(3), (3alpha,6Z)-isomer 1,25-Dihydroxy-3-epi-19-nor-previtamin D3 Tachysterol(3) Precholecalciferol Precalciferol Tachysterol 3 Previtamin D3 C27H44O 384.6377 384.33921603 (1S)-3-[(Z)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol (1S)-3-[(Z)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol 1173-13-3 CC(C)CCC[C@@H](C)[C@H]1CCC2([H])C(=CCC[C@]12C)\C=C/C1=C(C)CC[C@H](O)C1 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/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26?,27-/m1/s1 YUGCAAVRZWBXEQ-QEYGBBHESA-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 Hydrocarbon derivatives Secondary alcohols Triterpenoids Alcohol Aliphatic homopolycyclic compound Hydrocarbon derivative Organic oxygen compound Organooxygen compound Secondary alcohol Triterpenoid Aliphatic homopolycyclic compounds Solid logp 7.38 ALOGPS logs -6.01 ALOGPS logp 7.07 ChemAxon pka_strongest_acidic 18.31 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac (1S)-3-[(Z)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-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)CC[C@H](O)C1 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/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26?,27-/m1/s1 ChemAxon inchikey YUGCAAVRZWBXEQ-QEYGBBHESA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 124.3 ChemAxon polarizability 48.05 ChemAxon rotatable_bond_count 7 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 23502 Specdb::CMs 39029 Specdb::CMs 151461 Specdb::MsMs 318094 Specdb::MsMs 318095 Specdb::MsMs 318096 Specdb::MsMs 364771 Specdb::MsMs 364772 Specdb::MsMs 364773 Specdb::MsMs 2680398 Specdb::MsMs 2680399 Specdb::MsMs 2680400 Specdb::MsMs 3025500 Specdb::MsMs 3025501 Specdb::MsMs 3025502 FDB023943 9375051 11199982 C07711 2288991 Previtamin D3 Velluz, Leon; Amiard, Gaston. Precursors for vitamin D2 or calciferol and for vitamin D3. (1952), FR 999987 19520206 CAN 51:30144 AN 1957:30144