HMDB04026.mol Mrv0541 02231219512D 27 30 0 0 0 0 999 V2000 -2.4797 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4797 -1.8229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7652 -2.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 -1.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 -0.9979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7652 -0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -2.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 -1.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 -0.9979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3363 -0.5854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0927 -0.5854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0927 0.2396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3782 0.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8773 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 -0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8773 0.4946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1322 1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 1.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 -0.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 -0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1941 -2.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -1.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 -1.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5489 1.8626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 1.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 2.2354 0.0000 O 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 2 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 1 0 0 0 12 19 1 1 0 0 0 9 20 1 1 0 0 0 5 21 1 1 0 0 0 2 22 1 1 0 0 0 10 23 1 6 0 0 0 11 24 1 6 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > <DATABASE_ID> LMDB00443 > <DATABASE_NAME> LMDB > <SMILES> [H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C > <INCHI_IDENTIFIER> InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1 > <INCHI_KEY> MOIQRAOBRXUWGN-WPWXJNKXSA-N > <FORMULA> C21H32O3 > <MOLECULAR_WEIGHT> 332.477 > <EXACT_MASS> 332.23514489 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_AVERAGE_POLARIZABILITY> 38.84067222316535 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 2-hydroxy-1-[(1S,2R,5S,10S,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]ethan-1-one > <ALOGPS_LOGP> 3.22 > <JCHEM_LOGP> 2.764110406666668 > <ALOGPS_LOGS> -3.87 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 18.20428950550382 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.864726507378414 > <JCHEM_PKA_STRONGEST_BASIC> -1.397243649624536 > <JCHEM_POLAR_SURFACE_AREA> 57.53 > <JCHEM_REFRACTIVITY> 95.45889999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.50e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 21-hydroxypregnenolone > <JCHEM_VEBER_RULE> 0 > <LMDB_ID> LMDB00443 > <GENERIC_NAME> 21-Hydroxypregnenolone $$$$