Mrv0541 02231220502D 29 32 0 0 1 0 999 V2000 16.0925 -9.2539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5717 -9.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0687 -8.1705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8859 -10.5958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6967 -8.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9042 -6.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5376 -10.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2252 -9.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6604 -8.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1031 -8.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3216 -9.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0091 -8.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1114 -10.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0717 -7.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5783 -6.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7989 -9.8726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3728 -9.9612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1740 -8.9606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8615 -8.5046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5777 -7.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3842 -7.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7835 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4353 -8.5932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7478 -9.0492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8104 -7.6812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.1672 -6.9356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6852 -10.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6455 -7.4024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1945 -6.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24 5 1 1 0 0 0 25 6 1 1 0 0 0 7 16 1 0 0 0 0 7 8 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 10 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 16 1 0 0 0 0 14 25 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 26 1 0 0 0 0 16 24 1 0 0 0 0 17 27 1 6 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 28 2 0 0 0 0 21 23 1 0 0 0 0 22 29 2 0 0 0 0 23 24 1 0 0 0 0 16 4 1 1 0 0 0 18 3 1 1 0 0 0 23 2 1 6 0 0 0 19 1 1 6 0 0 0 M END > <DATABASE_ID> FDB024059 > <DATABASE_NAME> foodb > <SMILES> [H][C@@]12CCC(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C > <INCHI_IDENTIFIER> InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13-,14+,15+,16?,19-,20+,21+/m1/s1 > <INCHI_KEY> XWYBFXIUISNTQG-XPYNSANSSA-N > <FORMULA> C21H32O4 > <MOLECULAR_WEIGHT> 348.4764 > <EXACT_MASS> 348.230059512 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_AVERAGE_POLARIZABILITY> 39.15085783198822 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,2S,5R,7R,10S,11S,15S)-5-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one > <ALOGPS_LOGP> 2.56 > <JCHEM_LOGP> 2.2464393446666664 > <ALOGPS_LOGS> -3.74 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 18.29638219625436 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.864708713462385 > <JCHEM_PKA_STRONGEST_BASIC> -1.356961956512448 > <JCHEM_POLAR_SURFACE_AREA> 74.6 > <JCHEM_REFRACTIVITY> 95.27619999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.39e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2S,5R,7R,10S,11S,15S)-5-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB024059 > <GENERIC_NAME> 3a,21-Dihydroxy-5b-pregnane-11,20-dione $$$$