2.0 2015-09-08 17:48:39 -0600 2015-09-08 17:48:39 -0600 ECMDB24037 M2MDB006154 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoate C24H40O6 424.5708 424.282489012 (4S)-4-[(2S,4S,5S,7R,9R,15R,16S)-4,5,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 2b-hydroxycholate [H][C@@]12C[C@H](O)[C@@H](O)C[C@]1(C)C1C[C@H](O)[C@]3(C)C(CCC3C1[C@H](O)C2)[C@@H](C)CCC(O)=O InChI=1S/C24H40O6/c1-12(4-7-21(29)30)14-5-6-15-22-16(10-20(28)24(14,15)3)23(2)11-19(27)17(25)8-13(23)9-18(22)26/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13-,14?,15?,16?,17-,18+,19-,20-,22?,23-,24+/m0/s1 IMMADCCLTPCOKH-DLPNMVJGSA-N logp 1.34 ALOGPS logs -3.09 ALOGPS solubility 3.41e-01 g/l ALOGPS logp 1.41 ChemAxon pka_strongest_acidic 4.48 ChemAxon pka_strongest_basic -0.19 ChemAxon iupac (4S)-4-[(2S,4S,5S,7R,9R,15R,16S)-4,5,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid ChemAxon average_mass 424.5708 ChemAxon mono_mass 424.282489012 ChemAxon smiles [H][C@@]12C[C@H](O)[C@@H](O)C[C@]1(C)C1C[C@H](O)[C@]3(C)C(CCC3C1[C@H](O)C2)[C@@H](C)CCC(O)=O ChemAxon formula C24H40O6 ChemAxon inchi InChI=1S/C24H40O6/c1-12(4-7-21(29)30)14-5-6-15-22-16(10-20(28)24(14,15)3)23(2)11-19(27)17(25)8-13(23)9-18(22)26/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13-,14?,15?,16?,17-,18+,19-,20-,22?,23-,24+/m0/s1 ChemAxon inchikey IMMADCCLTPCOKH-DLPNMVJGSA-N ChemAxon polar_surface_area 118.22 ChemAxon refractivity 112.15 ChemAxon polarizability 48.15 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10540 Specdb::CMs 37424 Specdb::CMs 148559 Specdb::CMs 1058009 Specdb::CMs 1058011 Specdb::CMs 1058013 Specdb::CMs 1058015 Specdb::CMs 1058017 Specdb::CMs 1058019 Specdb::CMs 1058021 Specdb::CMs 1058023 Specdb::CMs 1058025 Specdb::CMs 1058027 Specdb::CMs 1058029 Specdb::CMs 1058031 Specdb::CMs 1058033 Specdb::CMs 1058035 Specdb::CMs 1058038 Specdb::CMs 1058040 Specdb::CMs 1058042 Specdb::CMs 1058044 Specdb::CMs 1058046 Specdb::CMs 1058048 Specdb::CMs 1058050 Specdb::CMs 1058052 Specdb::NmrOneD 290355 Specdb::NmrOneD 290356 Specdb::NmrOneD 290357 Specdb::NmrOneD 290358 Specdb::NmrOneD 290359 Specdb::NmrOneD 290360 Specdb::NmrOneD 290361 Specdb::NmrOneD 290362 Specdb::NmrOneD 290363 Specdb::NmrOneD 290364 Specdb::NmrOneD 290365 Specdb::NmrOneD 290366 Specdb::NmrOneD 290367 Specdb::NmrOneD 290368 Specdb::NmrOneD 290369 Specdb::NmrOneD 290370 Specdb::NmrOneD 290371 Specdb::NmrOneD 290372 Specdb::NmrOneD 290373 Specdb::NmrOneD 290374 Specdb::MsMs 25925 Specdb::MsMs 25926 Specdb::MsMs 25927 Specdb::MsMs 32483 Specdb::MsMs 32484 Specdb::MsMs 32485 Specdb::MsMs 2325408 Specdb::MsMs 2325409 Specdb::MsMs 2325410 Specdb::MsMs 2610209 Specdb::MsMs 2610210 Specdb::MsMs 2610211