1.0 2010-04-08 22:10:45 UTC 2018-05-29 01:05:29 UTC FDB013503 Sawamilletin Constituent of Saccharum officinarum (sugar cane) 3-Methoxy-14-taraxerene Crusgallin Sawamilletin C31H52O 440.744 440.401816286 3-methoxy-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene 10-methoxy-2,2,4a,6b,9,9,12a,14a-octamethyl-1,3,4,5,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydropicene 14021-23-9 COC1CCC2(C)C(CCC3(C)C2CCC2(C)C4CC(C)(C)CCC4(C)CC=C32)C1(C)C InChI=1S/C31H52O/c1-26(2)18-19-28(5)14-10-22-30(7)15-11-21-27(3,4)25(32-9)13-17-29(21,6)23(30)12-16-31(22,8)24(28)20-26/h10,21,23-25H,11-20H2,1-9H3 MJIBQQFDNJYZGY-UHFFFAOYSA-N belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. Scalarane sesterterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesterterpenoids Aliphatic homopolycyclic compounds Dialkyl ethers Hydrocarbon derivatives Aliphatic homopolycyclic compound Dialkyl ether Ether Hydrocarbon derivative Organic oxygen compound Organooxygen compound Scalarane sesterterpenoid logp 7.83 ALOGPS logs -7.26 ALOGPS solubility 2.41e-05 g/l ALOGPS melting_point Mp 278° logp 8.05 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 3-methoxy-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene ChemAxon average_mass 440.744 ChemAxon mono_mass 440.401816286 ChemAxon smiles COC1CCC2(C)C(CCC3(C)C2CCC2(C)C4CC(C)(C)CCC4(C)CC=C32)C1(C)C ChemAxon formula C31H52O ChemAxon inchi InChI=1S/C31H52O/c1-26(2)18-19-28(5)14-10-22-30(7)15-11-21-27(3,4)25(32-9)13-17-29(21,6)23(30)12-16-31(22,8)24(28)20-26/h10,21,23-25H,11-20H2,1-9H3 ChemAxon inchikey MJIBQQFDNJYZGY-UHFFFAOYSA-N ChemAxon polar_surface_area 9.23 ChemAxon refractivity 136.66 ChemAxon polarizability 56.65 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 110085 Specdb::MsMs 110086 Specdb::MsMs 110087 Specdb::MsMs 177675 Specdb::MsMs 177676 Specdb::MsMs 177677 Specdb::MsMs 2786611 Specdb::MsMs 2786612 Specdb::MsMs 2786613 Specdb::MsMs 2918555 Specdb::MsMs 2918556 Specdb::MsMs 2918557 Specdb::CMs 26319 Specdb::CMs 170071 HMDB34918 #<Reference:0x000055ce3225bd80>