1.0 2010-04-08 22:08:08 UTC 2019-11-26 03:02:49 UTC FDB008563 Physalin E acetate Constituent of Physalis pubescens (ground cherry). Physalin E acetate is found in fruits. Physalin E acetate C30H34O12 586.5838 586.205026552 5,14-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-en-16-yl acetate 5,14-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-en-16-yl acetate 70255-21-9 CC(=O)OC1CC2(O)CC=CC(=O)C2(C)C2CCC3(O)C(=O)OC4(C)C5CC6(C)C7C(=O)C(OC347)(OCC6C(=O)O5)C12 InChI=1S/C30H34O12/c1-13(31)39-16-10-27(36)8-5-6-17(32)25(27,3)14-7-9-28(37)23(35)41-26(4)18-11-24(2)15(22(34)40-18)12-38-29(19(14)16)21(33)20(24)30(26,28)42-29/h5-6,14-16,18-20,36-37H,7-12H2,1-4H3 RDXUOLZCAJWFGV-UHFFFAOYSA-N belongs to the class of organic compounds known as physalins and derivatives. These are steroidal constituents of Physalis plants which possess an unusual 13,14-seco-16,24-cyclo-steroidal ring skeleton (where the bond that is normally present between the 13 and 14 positions in other steroids is broken while a new bond between positions 16 and 24 is formed). Physalins and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Physalins and derivatives Aliphatic heteropolycyclic compounds Carboxylic acid esters Cyclic alcohols and derivatives Cyclohexenones Delta valerolactones Furanones Gamma butyrolactones Hydrocarbon derivatives Ketals Organic oxides Oxacyclic compounds Oxanes Oxepanes Tertiary alcohols Tetrahydrofurans Tricarboxylic acids and derivatives 3-furanone Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclohexenone Delta valerolactone Delta_valerolactone Gamma butyrolactone Hydrocarbon derivative Ketal Ketone Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Physalin skeleton Tertiary alcohol Tetrahydrofuran Tricarboxylic acid or derivatives logp 0.81 ALOGPS logs -2.53 ALOGPS solubility 1.75e+00 g/l ALOGPS logp 1.07 ChemAxon pka_strongest_acidic 9.65 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 5,14-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-en-16-yl acetate ChemAxon average_mass 586.5838 ChemAxon mono_mass 586.205026552 ChemAxon smiles CC(=O)OC1CC2(O)CC=CC(=O)C2(C)C2CCC3(O)C(=O)OC4(C)C5CC6(C)C7C(=O)C(OC347)(OCC6C(=O)O5)C12 ChemAxon formula C30H34O12 ChemAxon inchi InChI=1S/C30H34O12/c1-13(31)39-16-10-27(36)8-5-6-17(32)25(27,3)14-7-9-28(37)23(35)41-26(4)18-11-24(2)15(22(34)40-18)12-38-29(19(14)16)21(33)20(24)30(26,28)42-29/h5-6,14-16,18-20,36-37H,7-12H2,1-4H3 ChemAxon inchikey RDXUOLZCAJWFGV-UHFFFAOYSA-N ChemAxon polar_surface_area 171.96 ChemAxon refractivity 136.8 ChemAxon polarizability 56.5 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 9 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11279 Specdb::CMs 42645 Specdb::CMs 282768 Specdb::CMs 410329 Specdb::CMs 410330 Specdb::CMs 410331 Specdb::CMs 410332 Specdb::CMs 410333 Specdb::CMs 410334 Specdb::CMs 410335 Specdb::CMs 410336 Specdb::CMs 410337 Specdb::CMs 410338 Specdb::CMs 410339 Specdb::MsMs 106164 Specdb::MsMs 106165 Specdb::MsMs 106166 Specdb::MsMs 172833 Specdb::MsMs 172834 Specdb::MsMs 172835 Specdb::MsMs 2404658 Specdb::MsMs 2404659 Specdb::MsMs 2404660 Specdb::MsMs 2534817 Specdb::MsMs 2534818 Specdb::MsMs 2534819 HMDB31878 #<Reference:0x000055ce3050fee8> Fruits Unknown generic