Mrv0541 02231220502D 26 29 0 0 1 0 999 V2000 19.2936 -10.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2936 -11.7047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0080 -12.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7225 -11.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7225 -10.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0080 -10.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4370 -12.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1514 -11.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1514 -10.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4370 -10.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8659 -10.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8659 -9.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1514 -9.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4370 -9.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6505 -10.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1355 -10.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6505 -9.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9054 -8.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3534 -7.9896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7125 -8.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9674 -7.6465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0103 -8.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3791 -8.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7225 -9.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5790 -12.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7225 -10.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 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 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 14 24 1 0 0 0 0 2 25 1 6 0 0 0 5 26 1 0 0 0 0 M END > <DATABASE_ID> FDB024057 > <DATABASE_NAME> foodb > <SMILES> CC12CC[C@@H](O)CC1CCC1C3CCC(C(=O)CO)C3(CC(O)C21)C=O > <INCHI_IDENTIFIER> InChI=1S/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-17,19,22,24-25H,2-10H2,1H3/t12?,13-,14?,15?,16?,17?,19?,20?,21?/m1/s1 > <INCHI_KEY> YWTDWORQGPLRLL-NDCWLUSSSA-N > <FORMULA> C21H32O5 > <MOLECULAR_WEIGHT> 364.4758 > <EXACT_MASS> 364.224974134 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_AVERAGE_POLARIZABILITY> 40.44703455864888 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (5R)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-15-carbaldehyde > <ALOGPS_LOGP> 1.69 > <JCHEM_LOGP> 0.8940014376666665 > <ALOGPS_LOGS> -3.33 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.917982224952237 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.820478141986094 > <JCHEM_PKA_STRONGEST_BASIC> -1.3569557732232616 > <JCHEM_POLAR_SURFACE_AREA> 94.83 > <JCHEM_REFRACTIVITY> 96.99319999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.70e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (5R)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-15-carbaldehyde > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB024057 > <GENERIC_NAME> 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al $$$$