1.0 2016-09-30 23:25:11 UTC 2020-04-22 15:18:20 UTC BMDB0006722 BMDB06722 25-Hydroxytachysterol3 C27H44O2 400.647 400.334130657 (1R)-2-[(E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-3-methylcyclohex-2-en-1-ol 25-hydroxytachysterol [H]\C(=C(\[H])C1=C(C)CCC[C@@]1([H])O)C1=CCC[C@@]2(C)C1([H])CC[C@]2([H])C([H])(C)CCCC(C)(C)O InChI=1S/C27H44O2/c1-19-9-6-12-25(28)22(19)14-13-21-11-8-18-27(5)23(15-16-24(21)27)20(2)10-7-17-26(3,4)29/h11,13-14,20,23-25,28-29H,6-10,12,15-18H2,1-5H3/b14-13+/t20?,23-,24?,25-,27-/m1/s1 REBCKWLPJGCBRY-SUQONIIBSA-N Solid logp 6.60 ALOGPS logs -5.28 ALOGPS logp 5.75 ChemAxon pka_strongest_acidic 18.42 ChemAxon pka_strongest_basic -0.98 ChemAxon iupac (1R)-2-[(E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-3-methylcyclohex-2-en-1-ol ChemAxon average_mass 400.647 ChemAxon mono_mass 400.334130657 ChemAxon smiles [H]\C(=C(\[H])C1=C(C)CCC[C@@]1([H])O)C1=CCC[C@@]2(C)C1([H])CC[C@]2([H])C([H])(C)CCCC(C)(C)O ChemAxon formula C27H44O2 ChemAxon inchi InChI=1S/C27H44O2/c1-19-9-6-12-25(28)22(19)14-13-21-11-8-18-27(5)23(15-16-24(21)27)20(2)10-7-17-26(3,4)29/h11,13-14,20,23-25,28-29H,6-10,12,15-18H2,1-5H3/b14-13+/t20?,23-,24?,25-,27-/m1/s1 ChemAxon inchikey REBCKWLPJGCBRY-SUQONIIBSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 125.98 ChemAxon polarizability 49.83 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 2 ChemAxon donor_count 2 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 1256176 Specdb::MsMs 1256177 Specdb::MsMs 1256178 Specdb::MsMs 1371358 Specdb::MsMs 1371359 Specdb::MsMs 1371360 91999882 De Luca, Hector F.; Suda, Tatsuo. Photochemically preparing 25-hydroxytachysterol3. U.S. (1972), 3 pp. CODEN: USXXAM US 3702810 19721114 CAN 78:72458 AN 1973:72458