1.0 2016-09-30 22:42:42 UTC 2020-05-21 16:28:43 UTC BMDB0001217 BMDB01217 4a-Methylzymosterol (3beta,4alpha,5alpha)-4-Methylcholesta-8,24-dien-3-ol 4alpha-Methyl-5alpha-cholesta-8,24-dien-3beta-ol (3b,4a,5a)-4-Methylcholesta-8,24-dien-3-ol (3β,4α,5α)-4-Methylcholesta-8,24-dien-3-ol 4a-Methyl-5a-cholesta-8,24-dien-3b-ol 4α-Methyl-5α-cholesta-8,24-dien-3β-ol (4S,5S)-4,10,13-Trimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,11,12,14, 15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 4alpha-Methylzymosterol 4alpha-Methyl-5alpha-cholesta-8(9),24-dien-3beta-ol 4alpha-Methyl-delta8,24-cholestenol 4α-Methyl-5α-cholesta-8(9),24-dien-3β-ol 4α-Methyl-Δ8,24-cholestenol 4α-Methylzymosterol C28H46O 398.6642 398.354866094 (2S,5S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol (2S,5S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol 7448-03-5 [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1 FOUJWBXBKVVHCJ-YIJYGBTNSA-N belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 3-beta-hydroxysteroids Cyclic alcohols and derivatives Hydrocarbon derivatives Secondary alcohols 3-beta-hydroxysteroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cholesterol-skeleton Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol Aliphatic homopolycyclic compounds 3beta-sterol Cholesterol and derivatives cholestanoid Solid logp 6.52 ALOGPS logs -5.75 ALOGPS logp 7.03 ChemAxon pka_strongest_acidic 18.96 ChemAxon pka_strongest_basic -1.1 ChemAxon iupac (2S,5S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol ChemAxon average_mass 398.6642 ChemAxon mono_mass 398.354866094 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C ChemAxon formula C28H46O ChemAxon inchi InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1 ChemAxon inchikey FOUJWBXBKVVHCJ-YIJYGBTNSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 125.67 ChemAxon polarizability 51.73 ChemAxon rotatable_bond_count 4 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 Steroid Biosynthesis SMP0087233 Specdb::CMs 10493 Specdb::CMs 37979 Specdb::CMs 133635 Specdb::CMs 141369 Specdb::MsMs 180138 Specdb::MsMs 180139 Specdb::MsMs 180140 Specdb::MsMs 182472 Specdb::MsMs 182473 Specdb::MsMs 182474 Specdb::MsMs 2292669 Specdb::MsMs 2292670 Specdb::MsMs 2292671 Specdb::MsMs 2646900 Specdb::MsMs 2646901 Specdb::MsMs 2646902 4-METHYL-824-CHOLESTADIENOL 20036827 FDB022496 5280360 1949 C05103 BMDBP02921 HSD17B7 protein A4FUD2 HSD17B7 Enzyme