Mrv0541 02231220352D 32 35 0 0 1 0 999 V2000 13.3132 -9.2765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1828 -3.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7624 -6.7584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.7624 -7.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0480 -7.9959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3336 -7.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5430 -6.5069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0480 -6.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5828 -8.0015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5430 -7.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3336 -6.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0245 -7.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0613 -8.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7994 -5.7227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.7624 -5.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5761 -8.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8182 -7.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3204 -9.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5892 -7.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8044 -9.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0362 -7.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6066 -5.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0293 -8.8668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2484 -5.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8630 -4.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6703 -4.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9264 -3.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1423 -3.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7107 -4.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3368 -8.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7533 -8.2922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0656 -7.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23 1 1 1 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 1 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 1 0 0 0 8 11 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 1 0 0 0 10 12 1 0 0 0 0 13 18 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 6 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 23 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 30 6 1 6 0 0 0 31 4 1 6 0 0 0 5 32 1 1 0 0 0 M END > <DATABASE_ID> LMDB00472 > <DATABASE_NAME> LMDB > <SMILES> [H]C12CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]1(C)CCC1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C > <INCHI_IDENTIFIER> InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23?,24?,26+,27-/m1/s1 > <INCHI_KEY> INBGSXNNRGWLJU-POAVOMIWSA-N > <FORMULA> C27H46O2 > <MOLECULAR_WEIGHT> 402.6529 > <EXACT_MASS> 402.349780716 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_AVERAGE_POLARIZABILITY> 50.205047082298485 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,5S,10S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol > <ALOGPS_LOGP> 5.95 > <JCHEM_LOGP> 5.641774345666667 > <ALOGPS_LOGS> -6.22 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 18.5307684666132 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.20428950550382 > <JCHEM_PKA_STRONGEST_BASIC> -1.0189696786971738 > <JCHEM_POLAR_SURFACE_AREA> 40.46 > <JCHEM_REFRACTIVITY> 122.45259999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.44e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,5S,10S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol > <JCHEM_VEBER_RULE> 0 > <LMDB_ID> LMDB00472 > <GENERIC_NAME> 25-Hydroxycholesterol $$$$