1.0 2020-04-02 17:47:58 UTC 2020-04-02 17:47:59 UTC FDB097315 lupanine C56H100O6 869.41 868.75199094 (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-6-one (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-6-one [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-25-27-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29,35,38,53H,4-7,9-10,12-16,18-19,21-25,27-28,30-34,36-37,39-52H2,1-3H3/b11-8-,20-17-,29-26-,38-35-/t53-/m0/s1 XHGPJDAXTQRYRX-DEBANMDBSA-N belongs to the class of organic compounds known as sparteine, lupanine, and related alkaloids. These are alkaloids with a structure based on either sparteine, lupanine, or derivatives thereof. These are tetracyclic compounds made of two fused quinolizidine ring systems. Sparteine, lupanine, and related alkaloids Organic compounds Alkaloids and derivatives Lupin alkaloids Sparteine, lupanine, and related alkaloids Aliphatic heteropolycyclic compounds Amino acids and derivatives Azacyclic compounds Carbonyl compounds Delta lactams Hydrocarbon derivatives Organic oxides Organopnictogen compounds Piperidinones Quinolizidinones Tertiary carboxylic acid amides Trialkylamines Aliphatic heteropolycyclic compound Amine Amino acid or derivatives Azacycle Carbonyl group Carboxamide group Carboxylic acid derivative Delta-lactam Hydrocarbon derivative Lactam Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Piperidine Piperidinone Quinolizidine Quinolizidinone Sparteine-lupanine skeleton Tertiary aliphatic amine Tertiary amine Tertiary carboxylic acid amide delta-lactam quinolizidine alkaloid tertiary amine logp 2.34 ALOGPS logs -1.61 ALOGPS solubility 6.09e+00 g/l ALOGPS logp 1.08 ChemAxon pka_strongest_basic 9.75 ChemAxon iupac (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-6-one ChemAxon average_mass 869.41 ChemAxon mono_mass 868.75199094 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC ChemAxon formula C56H100O6 ChemAxon inchi InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-25-27-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29,35,38,53H,4-7,9-10,12-16,18-19,21-25,27-28,30-34,36-37,39-52H2,1-3H3/b11-8-,20-17-,29-26-,38-35-/t53-/m0/s1 ChemAxon inchikey XHGPJDAXTQRYRX-DEBANMDBSA-N ChemAxon polar_surface_area 23.55 ChemAxon refractivity 71.45 ChemAxon polarizability 28.05 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5898 Specdb::NmrOneD 284729 Specdb::NmrOneD 284730 Specdb::NmrOneD 284731 Specdb::NmrOneD 284732 Specdb::NmrOneD 284733 Specdb::NmrOneD 284734 Specdb::NmrOneD 284735 Specdb::NmrOneD 284736 Specdb::NmrOneD 284737 Specdb::NmrOneD 284738 Specdb::NmrOneD 284739 Specdb::NmrOneD 284740 Specdb::NmrOneD 284741 Specdb::NmrOneD 284742 Specdb::NmrOneD 284743 Specdb::NmrOneD 284744 Specdb::NmrOneD 284745 Specdb::NmrOneD 284746 Specdb::NmrOneD 284747 Specdb::NmrOneD 284748 Specdb::MsMs 241042 Specdb::MsMs 241043 Specdb::MsMs 241044 Specdb::MsMs 243097 Specdb::MsMs 243098 Specdb::MsMs 243099 Specdb::MsMs 3610051 Specdb::MsMs 3610052 Specdb::MsMs 3610053 Specdb::MsMs 3611110 Specdb::MsMs 3611111 Specdb::MsMs 3611112 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Milk (Cow) Type 2 specific 8.76 32.0 0.23 uM Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823