1.0 2010-04-08 22:12:25 UTC 2019-11-26 03:13:13 UTC FDB016420 (3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one Constituent of Garcinia mangostana (mangosteen). (3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one is found in fruits. C29H46O2 426.6743 426.349780716 (3E)-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}hept-3-en-2-one (3E)-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}hept-3-en-2-one 132943-49-8 CC(C\C=C\C(C)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C InChI=1S/C29H46O2/c1-19(8-7-9-20(2)30)21-12-14-27(6)23-11-10-22-25(3,4)24(31)13-15-28(22)18-29(23,28)17-16-26(21,27)5/h7,9,19,21-24,31H,8,10-18H2,1-6H3/b9-7+ WNTCMDLOMSFFPE-VQHVLOKHSA-N belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Cycloartanols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cycloartanols and derivatives Aliphatic homopolycyclic compounds 3-hydroxysteroids Acryloyl compounds Cyclic alcohols and derivatives Enones Hydrocarbon derivatives Ketones Organic oxides Oxosteroids Secondary alcohols Triterpenoids 25-oxosteroid 3-hydroxysteroid Acryloyl-group Alcohol Aliphatic homopolycyclic compound Alpha,beta-unsaturated ketone Carbonyl group Cyclic alcohol Cycloartane-skeleton Cycloartanol-skeleton Enone Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol Triterpenoid logp 5.71 ALOGPS logs -7.07 ALOGPS solubility 3.62e-05 g/l ALOGPS melting_point Mp 142-143° logp 6.23 ChemAxon pka_strongest_acidic 19.49 ChemAxon pka_strongest_basic -0.84 ChemAxon iupac (3E)-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}hept-3-en-2-one ChemAxon average_mass 426.6743 ChemAxon mono_mass 426.349780716 ChemAxon smiles CC(C\C=C\C(C)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C ChemAxon formula C29H46O2 ChemAxon inchi InChI=1S/C29H46O2/c1-19(8-7-9-20(2)30)21-12-14-27(6)23-11-10-22-25(3,4)24(31)13-15-28(22)18-29(23,28)17-16-26(21,27)5/h7,9,19,21-24,31H,8,10-18H2,1-6H3/b9-7+ ChemAxon inchikey WNTCMDLOMSFFPE-VQHVLOKHSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 128.34 ChemAxon polarizability 52.93 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19554 Specdb::CMs 45357 Specdb::CMs 152316 Specdb::MsMs 68280 Specdb::MsMs 68281 Specdb::MsMs 68282 Specdb::MsMs 126267 Specdb::MsMs 126268 Specdb::MsMs 126269 Specdb::MsMs 2735891 Specdb::MsMs 2735892 Specdb::MsMs 2735893 Specdb::MsMs 2973576 Specdb::MsMs 2973577 Specdb::MsMs 2973578 HMDB37382 #<Reference:0x000055ce3307eed0> Fruits Unknown generic