1.0 2016-09-30 22:39:26 UTC 2020-04-22 15:06:12 UTC BMDB0000981 BMDB00981 4a-Methyl-5a-cholesta-8,24-dien-3-one (4alpha,5alpha)-4-Methylcholesta-8,24-dien-3-one 3-Keto-4alpha-methyl-zymosterol 3-Keto-4alpha-methylzymosterol (4a,5a)-4-Methylcholesta-8,24-dien-3-one (4Α,5α)-4-methylcholesta-8,24-dien-3-one 3-Keto-4a-methyl-zymosterol 3-Keto-4α-methyl-zymosterol 3-Keto-4a-methylzymosterol 3-Keto-4α-methylzymosterol 4alpha-Methyl-5alpha-cholesta-8,24-dien-3-one 4alpha-Methyl-(5alpha)-cholesta-8,24-dien-3-one 4a-Methyl-(5a)-cholesta-8,24-dien-3-one 4Α-methyl-(5α)-cholesta-8,24-dien-3-one C28H44O 396.6484 396.33921603 (2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one (2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one 7377-73-3 [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C InChI=1S/C28H44O/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/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1 DBPZYKHQDWKORQ-SINUOACOSA-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-oxo-5-alpha-steroids Cyclic ketones Hydrocarbon derivatives Organic oxides 3-oxo-5-alpha-steroid 3-oxosteroid Aliphatic homopolycyclic compound Carbonyl group Cholesterol-skeleton Cyclic ketone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Aliphatic homopolycyclic compounds Cholesterol and derivatives Solid logp 7.22 ALOGPS logs -5.85 ALOGPS logp 7.41 ChemAxon pka_strongest_acidic 19.83 ChemAxon pka_strongest_basic -7.4 ChemAxon iupac (2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one ChemAxon average_mass 396.6484 ChemAxon mono_mass 396.33921603 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C ChemAxon formula C28H44O ChemAxon inchi InChI=1S/C28H44O/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/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1 ChemAxon inchikey DBPZYKHQDWKORQ-SINUOACOSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 124.75 ChemAxon polarizability 50.94 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 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 310135 Specdb::MsMs 310136 Specdb::MsMs 310137 Specdb::MsMs 354739 Specdb::MsMs 354740 Specdb::MsMs 354741 Specdb::MsMs 2281090 Specdb::MsMs 2281091 Specdb::MsMs 2281092 Specdb::MsMs 3085117 Specdb::MsMs 3085118 Specdb::MsMs 3085119 Specdb::NmrOneD 285209 Specdb::NmrOneD 285210 Specdb::NmrOneD 285211 Specdb::NmrOneD 285212 Specdb::NmrOneD 285213 Specdb::NmrOneD 285214 Specdb::NmrOneD 285215 Specdb::NmrOneD 285216 Specdb::NmrOneD 285217 Specdb::NmrOneD 285218 Specdb::NmrOneD 285219 Specdb::NmrOneD 285220 Specdb::NmrOneD 285221 Specdb::NmrOneD 285222 Specdb::NmrOneD 285223 Specdb::NmrOneD 285224 Specdb::NmrOneD 285225 Specdb::NmrOneD 285226 Specdb::NmrOneD 285227 Specdb::NmrOneD 285228 Specdb::CMs 19814 Specdb::CMs 168585 20059529 22298939 FDB022350 5918 136486 Barton, Derek H. R.; Harrison, David Miles; Moss, G. P.; Widdowson, David A. Biosynthesis of steroids and terpenoids. II. Role of 24-methylene derivatives in the biosynthesis of steroids and terpenoids. Journal of the Chemical Society [Section] C: Organic (1970), (6), 775-85.