1.0 2016-10-03 18:21:38 UTC 2020-04-22 15:45:34 UTC BMDB0011606 BMDB11606 4-alpha-Methyl-5-alpha-cholest-7-en-3-one (4alpha,5alpha)-4-Methylcholest-7-en-3-one 4alpha-Methyl-5alpha-cholest-7-en-3-one (4a,5a)-4-Methylcholest-7-en-3-one (4Α,5α)-4-methylcholest-7-en-3-one 4a-Methyl-5a-cholest-7-en-3-one 4Α-methyl-5α-cholest-7-en-3-one 4-a-Methyl-5-a-cholest-7-en-3-one 4-Α-methyl-5-α-cholest-7-en-3-one C28H46O 398.6642 398.354866094 (1R,2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one (1R,2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one 2789-43-7 [H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(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/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,27-,28+/m1/s1 OWKGVPXWOHLTSL-LIUJFMQASA-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 delta-7-steroids 3-oxo-5-alpha-steroids Cyclic ketones Delta-7-steroids Hydrocarbon derivatives Organic oxides 3-oxo-5-alpha-steroid 3-oxo-delta-7-steroid 3-oxosteroid Aliphatic homopolycyclic compound Carbonyl group Cholesterol-skeleton Cyclic ketone Delta-7-steroid Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Aliphatic homopolycyclic compounds 3-oxo Delta(7)-steroid Cholesterol and derivatives Cholesterol and derivatives Solid logp 7.41 ALOGPS logs -7.15 ALOGPS logp 7.86 ChemAxon pka_strongest_basic -7.4 ChemAxon iupac (1R,2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one ChemAxon average_mass 398.6642 ChemAxon mono_mass 398.354866094 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(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/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,27-,28+/m1/s1 ChemAxon inchikey OWKGVPXWOHLTSL-LIUJFMQASA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 124.16 ChemAxon polarizability 51.34 ChemAxon rotatable_bond_count 5 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 179880 Specdb::MsMs 179881 Specdb::MsMs 179882 Specdb::MsMs 182214 Specdb::MsMs 182215 Specdb::MsMs 182216 Specdb::MsMs 2714383 Specdb::MsMs 2714384 Specdb::MsMs 2714385 Specdb::MsMs 2966991 Specdb::MsMs 2966992 Specdb::MsMs 2966993 Specdb::CMs 21758 Specdb::CMs 133418 Specdb::CMs 141152 C04453 389311 440345 FDB028316 4-ALPHA-METHYL-5-ALPHA-CHOLEST-7-EN-3-ON 16495