Mrv0541 02251208082D 26 29 0 0 1 0 999 V2000 14.7938 -17.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6656 -18.1424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9429 -17.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2373 -18.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2534 -18.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9760 -19.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9921 -20.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2859 -20.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5637 -20.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8575 -20.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1348 -20.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4292 -20.7011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1188 -19.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8250 -19.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5472 -19.4219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2761 -18.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7635 -18.0416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5538 -18.3280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6816 -18.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4711 -19.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9426 -18.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4451 -17.8717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8174 -17.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3429 -16.3943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6390 -16.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9861 -16.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > <DATABASE_ID> FDB029151 > <DATABASE_NAME> foodb > <SMILES> C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C(O)=O)C1CC[C@@H]2C(=O)CO > <INCHI_IDENTIFIER> InChI=1S/C21H28O5/c1-20-8-7-16-14(15(20)4-5-17(20)18(24)11-22)3-2-12-10-13(23)6-9-21(12,16)19(25)26/h10,14-17,22H,2-9,11H2,1H3,(H,25,26)/t14?,15?,16?,17-,20+,21-/m1/s1 > <INCHI_KEY> RUPOMAOZPOVHQZ-TTYNRZOGSA-N > <FORMULA> C21H28O5 > <MOLECULAR_WEIGHT> 360.444 > <EXACT_MASS> 360.193674006 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_AVERAGE_POLARIZABILITY> 38.96521453878634 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2S,14S,15S)-14-(2-hydroxyacetyl)-15-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-2-carboxylic acid > <ALOGPS_LOGP> 2.83 > <JCHEM_LOGP> 2.5230489536666663 > <ALOGPS_LOGS> -3.81 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.864718530037528 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.249824156986669 > <JCHEM_PKA_STRONGEST_BASIC> -3.2953178742425218 > <JCHEM_POLAR_SURFACE_AREA> 91.67 > <JCHEM_REFRACTIVITY> 96.12469999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 5.53e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,14S,15S)-14-(2-hydroxyacetyl)-15-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB029151 > <GENERIC_NAME> 19-Oic-deoxycorticosterone $$$$