Mrv1652305271900112D          

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M  END
> <DATABASE_ID>
T3D4283

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1

> <INCHI_KEY>
MUMGGOZAMZWBJJ-KZYORJDKSA-N

> <FORMULA>
C19H28O2

> <MOLECULAR_WEIGHT>
288.4244

> <EXACT_MASS>
288.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.92537613065009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.365423297666668

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705208106928

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.086860121685625

> <JCHEM_PKA_STRONGEST_BASIC>
-0.883941123357545

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.4298

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4283

> <NAME>
Testosterone

> <CAS>
58-22-0

> <SYNONYMS>
(+)-testosterone; (+-)-8-iso-testosterone; (+-)-retrotestosterone; (+-)-testosterone; (17b)-17-hydroxy-androst-4-en-3-one; 13-Iso-testosterone; 17-Hydroxy-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one; 17-Hydroxy-androst-4-en-3-one; 17-Hydroxy-D4-androsten-3-one; 17a-Hydroxy-(13a)-androst-4-en-3-one; 17a-Hydroxy-13a-androst-4-en-3-one; 17a-Hydroxy-14b-androst-4-en-3-one; 17a-Hydroxy-androst-4-en-3-one; 17b-Hydroxy-(10a)-androst-4-en-3-one; 17b-Hydroxy-(13a)-androst-4-en-3-one; 17b-Hydroxy-(8a)-androst-4-en-3-one; 17b-Hydroxy-(8a,10a)-androst-4-en-3-one; 17b-Hydroxy-(9b)-androst-4-en-3-one; 17b-Hydroxy-(9b,10a)-androst-4-en-3-one; 17b-Hydroxy-13a-androst-4-en-3-one; 17b-Hydroxy-8a-androst-4-en-3-one; 17b-Hydroxy-androst-4-en-3-on; 17b-Hydroxy-androst-4-en-3-one; 17b-Hydroxy-D4-androsten-3-one; 17b-Hydroxyandrost-4-en-3-one; 17b-Hydroxyandrost-4-ene-3-one; 17b-Testosterone; 17beta-hydroxy-4-androsten-3-one; 4-Androsten-17beta-ol-3-one; 4-androsten-17β-ol-3-one; 4-Androsten-3-one-17b-ol; 8-Iso-testosterone; 9b,10a-Testosterone; 9b-Testosterone; Andriol; Androderm; AndroGel; Androlin; Andronaq; Andronate 100; Andronate 200; Andropatch; Andropository 200; Androst-4-en-17b-ol-3-one; Androst-4-ene-17b-ol-3-one; Andrusol; Andryl 200; Aveed; Axiron; Bio-T-Gel; Cristerona T; D4-Androsten-17b-ol-3-one; Delatestryl; Depo-Testadiol; Depo-Testosterone; Epitestosteron; FORTESTA; Geno-cristaux Gremy; Homosteron; Homosterone; Intrinsa; Livensa; Lumitestosteron; Mertestate; Nebido; Neotestis; Oreton; Orquisteron; Perandren; Percutacrine androgenique; Primotest; Primoteston; Rac-17b-hydroxy-(13a)androst-4-en-3-one; Rac-17b-hydroxy-(8a)-androst-4-en-3-one; Rac-17b-hydroxy-(9b,10a)androst-4-en-3-one; Rac-17b-hydroxy-androst-4-en-3-one; Relibra; Retrotestosterone; Striant; Sustanon; Sustanone; Sustason 250; Synandrol F; Teslen; Testamone 100; Testandrone; Testaqua IM; Testiculosterone; Testim; Testobase; Testoderm; Testoderm TTS; Testogel; Testolent; Testolin; Testopatch; Testopel; Testopel Pellets; Testopropon; Testosteroid; Testosteron; Testosterona; Testostérone; Testosteronum; Testoviron Schering; Testoviron T; Testoxyl; Testrin-P.A; Testro AQ; Testrone; Testryl; Tostrelle; Tostrex; Viatrel; Virormone; Virosterone

> <TYPES>
Organic Compound; Ester; Drug; Food Toxin; Metabolite; Androgen; Animal Toxin; Natural Compound

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