1.0 2016-09-30 23:26:46 UTC 2020-04-22 15:18:49 UTC BMDB0006848 BMDB06848 5-Dehydroepisterol Campesta-7,24(28)-dien-3beta-ol Ergosta-5,7,24(28)-trien-3beta-ol (3beta)-Ergosta-5,7,24(28)-trien-3-ol (3β)-Ergosta-5,7,24(28)-trien-3-ol 5-Dehydroepisterol Campesta-7,24(28)-dien-3β-ol Ergosta-5,7,24(28)-trien-3β-ol C28H44O 396.6484 396.33921603 (1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol (1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol 23582-83-4 [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1 ZEPNVCGPJXYABB-LOIOQLKMSA-N belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids Ergosterols and derivatives 3-beta-hydroxy delta-5-steroids 3-beta-hydroxysteroids 3-hydroxy delta-7-steroids Cyclic alcohols and derivatives Delta-5-steroids Delta-7-steroids Hydrocarbon derivatives Secondary alcohols 3-beta-hydroxy-delta-5-steroid 3-beta-hydroxysteroid 3-hydroxy-delta-5-steroid 3-hydroxy-delta-7-steroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Delta-5-steroid Delta-7-steroid Ergosterol-skeleton Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol Aliphatic homopolycyclic compounds 3beta-sterol Ergosterols and C24-methyl derivatives Ergosterols and C24-methyl derivatives Solid logp 7.64 ALOGPS logs -5.82 ALOGPS logp 6.65 ChemAxon pka_strongest_acidic 18.27 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac (1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol ChemAxon average_mass 396.6484 ChemAxon mono_mass 396.33921603 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C ChemAxon formula C28H44O ChemAxon inchi InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1 ChemAxon inchikey ZEPNVCGPJXYABB-LOIOQLKMSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 125.79 ChemAxon polarizability 50.7 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 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::MsMs 179025 Specdb::MsMs 179026 Specdb::MsMs 179027 Specdb::MsMs 181350 Specdb::MsMs 181351 Specdb::MsMs 181352 Specdb::MsMs 2380251 Specdb::MsMs 2380252 Specdb::MsMs 2380253 Specdb::MsMs 2559204 Specdb::MsMs 2559205 Specdb::MsMs 2559206 Specdb::CMs 24743 Specdb::CMs 39118 Specdb::CMs 145852 Specdb::NmrOneD 251828 Specdb::NmrOneD 251829 Specdb::NmrOneD 251830 Specdb::NmrOneD 251831 Specdb::NmrOneD 251832 Specdb::NmrOneD 251833 Specdb::NmrOneD 251834 Specdb::NmrOneD 251835 Specdb::NmrOneD 251836 Specdb::NmrOneD 251837 Specdb::NmrOneD 251838 Specdb::NmrOneD 251839 Specdb::NmrOneD 251840 Specdb::NmrOneD 251841 Specdb::NmrOneD 251842 Specdb::NmrOneD 251843 Specdb::NmrOneD 251844 Specdb::NmrOneD 251845 Specdb::NmrOneD 251846 Specdb::NmrOneD 251847 FDB024117 9069833 10894570 C15780 52972 C00007261 CPD-700 5-Dehydroepisterol