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Showing structure for FDB022357 (16-Dehydroprogesterone)
Mrv1652305261923522D 26 29 0 0 0 0 999 V2000 -0.3804 -0.1956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3341 -0.6080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0915 -0.6115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3662 0.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0524 -0.1885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3448 -1.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0915 -1.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1377 0.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3306 1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0559 0.6435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4887 -0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 -1.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 -0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7776 1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0346 1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 0.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 -1.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 1.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2068 -1.8345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0772 2.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4816 2.2683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 -1.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3412 0.2595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0524 -0.9955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 7 13 1 0 0 0 0 10 11 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 1 24 1 6 0 0 0 2 25 1 1 0 0 0 5 26 1 6 0 0 0 M END > <DATABASE_ID> FDB022357 > <DATABASE_NAME> foodb > <SMILES> [H][C@@]12CC=C(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C > <INCHI_IDENTIFIER> InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1 > <INCHI_KEY> VRRHHTISESGZFN-RKFFNLMFSA-N > <FORMULA> C21H28O2 > <MOLECULAR_WEIGHT> 312.4458 > <EXACT_MASS> 312.20893014 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 51 > <JCHEM_AVERAGE_POLARIZABILITY> 36.76985950027387 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,2R,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,13-dien-5-one > <ALOGPS_LOGP> 3.80 > <JCHEM_LOGP> 3.998992101333335 > <ALOGPS_LOGS> -4.51 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.742459518430817 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.978722918838034 > <JCHEM_PKA_STRONGEST_BASIC> -4.564489189297514 > <JCHEM_POLAR_SURFACE_AREA> 34.14 > <JCHEM_REFRACTIVITY> 93.58119999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 9.72e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,13-dien-5-one > <JCHEM_VEBER_RULE> 1 $$$$
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Structure for FDB022357 (16-Dehydroprogesterone)