1.0 2020-03-10 17:03:39 UTC 2020-04-22 18:57:00 UTC BMDB0096249 BMDB96249 5alpha-Androstan-3alpha,17beta-diol disulfate (3alpha,5alpha,17beta)-Androstane-3,17-diyl bis(hydrogen sulfate) (3a,5a,17b)-Androstane-3,17-diyl bis(hydrogen sulfate) (3a,5a,17b)-Androstane-3,17-diyl bis(hydrogen sulfuric acid) (3a,5a,17b)-Androstane-3,17-diyl bis(hydrogen sulphate) (3a,5a,17b)-Androstane-3,17-diyl bis(hydrogen sulphuric acid) (3alpha,5alpha,17beta)-Androstane-3,17-diyl bis(hydrogen sulfuric acid) (3alpha,5alpha,17beta)-Androstane-3,17-diyl bis(hydrogen sulphate) (3alpha,5alpha,17beta)-Androstane-3,17-diyl bis(hydrogen sulphuric acid) (3Α,5α,17β)-androstane-3,17-diyl bis(hydrogen sulfate) (3Α,5α,17β)-androstane-3,17-diyl bis(hydrogen sulfuric acid) (3Α,5α,17β)-androstane-3,17-diyl bis(hydrogen sulphate) (3Α,5α,17β)-androstane-3,17-diyl bis(hydrogen sulphuric acid) 5a-Androstan-3a,17b-diol disulfate 5a-Androstan-3a,17b-diol disulfuric acid 5a-Androstan-3a,17b-diol disulphate 5a-Androstan-3a,17b-diol disulphuric acid 5alpha-Androstan-3alpha,17beta-diol disulfuric acid 5alpha-Androstan-3alpha,17beta-diol disulphate 5alpha-Androstan-3alpha,17beta-diol disulphuric acid 5Α-androstan-3α,17β-diol disulfate 5Α-androstan-3α,17β-diol disulfuric acid 5Α-androstan-3α,17β-diol disulphate 5Α-androstan-3α,17β-diol disulphuric acid 5a-Androstane-3a,17b-diol disulfate 5a-Androstane-3a,17b-diol disulfuric acid 5a-Androstane-3a,17b-diol disulphate 5a-Androstane-3a,17b-diol disulphuric acid 5alpha-Androstane-3alpha,17beta-diol disulfuric acid 5alpha-Androstane-3alpha,17beta-diol disulphate 5alpha-Androstane-3alpha,17beta-diol disulphuric acid 5Α-androstane-3α,17β-diol disulfate 5Α-androstane-3α,17β-diol disulfuric acid 5Α-androstane-3α,17β-diol disulphate 5Α-androstane-3α,17β-diol disulphuric acid 5alpha-Androstan-3alpha,17beta-ylene sulfate 5alpha-Androstan-3alpha,17beta-ylene sulphate 5alpha-Androstane-3alpha,17beta-diol disulfate 5alpha-Androstane-3alpha,17beta-diol, 3,17-disulfate 5alpha-Androstane-3alpha,17beta-diol, 3,17-disulphate 5alpha-Androstane-3alpha,17beta-diol, bis(hydrogen sulfate) 5alpha-Androstane-3alpha,17beta-diol, bis(hydrogen sulphate) 5Α-androstan-3α,17β-ylene sulfate 5Α-androstan-3α,17β-ylene sulphate 5Α-androstane-3α,17β-diol, 3,17-disulfate 5Α-androstane-3α,17β-diol, 3,17-disulphate 5Α-androstane-3α,17β-diol, bis(hydrogen sulfate) 5Α-androstane-3α,17β-diol, bis(hydrogen sulphate) C19H32O8S2 452.58 452.153860338 [(1S,2S,5R,7S,10R,11S,14S,15S)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]oxidanesulfonic acid [(1S,2S,5R,7S,10R,11S,14S,15S)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]oxidanesulfonic acid 21152-49-8 [H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12C)OS(O)(=O)=O InChI=1S/C19H32O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h12-17H,3-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1 JHFAETDERBWUOO-KHOSGYARSA-N belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Sulfated steroids Alkyl sulfates Androstane steroids Hydrocarbon derivatives Organic oxides Organooxygen compounds Sulfuric acid monoesters Aliphatic homopolycyclic compound Alkyl sulfate Androstane-skeleton Hydrocarbon derivative Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Sulfate-ester Sulfated steroid skeleton Sulfuric acid ester Sulfuric acid monoester Aliphatic homopolycyclic compounds logp -0.87 ALOGPS logs -4.37 ALOGPS logp 3.31 ChemAxon pka_strongest_acidic -1.6 ChemAxon iupac [(1S,2S,5R,7S,10R,11S,14S,15S)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]oxidanesulfonic acid ChemAxon average_mass 452.58 ChemAxon mono_mass 452.153860338 ChemAxon smiles [H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12C)OS(O)(=O)=O ChemAxon formula C19H32O8S2 ChemAxon inchi InChI=1S/C19H32O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h12-17H,3-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1 ChemAxon inchikey JHFAETDERBWUOO-KHOSGYARSA-N ChemAxon polar_surface_area 127.2 ChemAxon refractivity 104.61 ChemAxon polarizability 46.77 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 32657 Specdb::CMs 172167 Specdb::MsMs 417067 Specdb::MsMs 417068 Specdb::MsMs 417069 Specdb::MsMs 454636 Specdb::MsMs 454637 Specdb::MsMs 454638 Specdb::MsMs 2423791 Specdb::MsMs 2423792 Specdb::MsMs 2423793 Specdb::MsMs 2515785 Specdb::MsMs 2515786 Specdb::MsMs 2515787 Specdb::NmrOneD 70012 Specdb::NmrOneD 70013 Specdb::NmrOneD 70014 Specdb::NmrOneD 70015 Specdb::NmrOneD 70016 Specdb::NmrOneD 70017 Specdb::NmrOneD 70018 Specdb::NmrOneD 70019 Specdb::NmrOneD 70020 Specdb::NmrOneD 70021 Specdb::NmrOneD 70022 Specdb::NmrOneD 70023 Specdb::NmrOneD 70024 Specdb::NmrOneD 70025 Specdb::NmrOneD 70026 Specdb::NmrOneD 70027 Specdb::NmrOneD 70028 Specdb::NmrOneD 70029 Specdb::NmrOneD 70030 Specdb::NmrOneD 70031 58163604 56639109 FDB066599 133101