Mrv0541 02231219392D 30 33 0 0 1 0 999 V2000 26.1198 -13.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5808 -14.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3729 -13.9647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5670 -14.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2611 -17.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1595 -14.2886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.9126 -14.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6655 -14.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5147 -15.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4911 -14.7724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.7105 -15.0238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5308 -16.2669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.2816 -15.0238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.9772 -17.1323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.2816 -15.8488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.7105 -15.8488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.9960 -16.2613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.5241 -17.1262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.9960 -14.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7524 -17.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9726 -15.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7661 -15.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9841 -16.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4911 -16.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0093 -17.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2684 -17.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8531 -15.5188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9833 -16.5051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5026 -16.7221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5267 -17.7863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 0 0 0 2 7 1 0 0 0 0 10 3 1 6 0 0 0 13 4 1 1 0 0 0 14 5 1 6 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 11 8 1 1 0 0 0 12 9 1 1 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 6 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 28 1 6 0 0 0 17 25 1 0 0 0 0 17 29 1 1 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 18 30 1 1 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 M END > <DATABASE_ID> FDB023120 > <DATABASE_NAME> foodb > <SMILES> [H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C > <INCHI_IDENTIFIER> InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18-,19+,20+,21+/m1/s1 > <INCHI_KEY> FFPUNPBUZDTHJI-XPOJVAQCSA-N > <FORMULA> C21H36O5 > <MOLECULAR_WEIGHT> 368.5075 > <EXACT_MASS> 368.256274262 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_AVERAGE_POLARIZABILITY> 41.55364955607308 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,2S,5R,7R,10S,11S,14R,15S,17S)-14-[(1S)-1,2-dihydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,14,17-triol > <ALOGPS_LOGP> 1.43 > <JCHEM_LOGP> 0.49832379366666757 > <ALOGPS_LOGS> -2.55 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.223829479016217 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.989757808972378 > <JCHEM_PKA_STRONGEST_BASIC> -1.3569566279074898 > <JCHEM_POLAR_SURFACE_AREA> 101.15 > <JCHEM_REFRACTIVITY> 98.36809999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.05e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> cortol > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB023120 > <GENERIC_NAME> Cortol $$$$