Mrv1652309272007292D 34 37 0 0 0 0 999 V2000 9999.976210000.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8380 9999.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.6956 9997.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.5507 9998.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.2635 9999.3952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9999.9762 9998.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9997.1240 9998.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4095 9998.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4095 9997.7403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.1240 9997.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8385 9997.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8385 9998.5654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.263810000.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5493 9999.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5493 9998.9868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.2638 9998.5744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9998.5507 9997.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2652 9997.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.9783 9999.8118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.9783 9998.9868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.7629 9998.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.2478 9999.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.762910000.0668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.762910000.8918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.478610001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.192210000.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.907910001.3043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10003.623610000.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.337310001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.623610000.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.907910002.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.623610002.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.049310001.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.478610000.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 15 4 1 6 0 0 0 18 16 1 0 0 0 0 16 5 1 1 0 0 0 9 3 1 1 0 0 0 12 2 1 1 0 0 0 15 12 1 0 0 0 0 11 17 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 34 1 6 0 0 0 24 25 1 0 0 0 0 24 33 1 6 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 31 1 1 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 23 19 1 0 0 0 0 23 22 1 0 0 0 0 16 20 1 0 0 0 0 20 6 1 6 0 0 0 13 19 1 0 0 0 0 19 1 1 1 0 0 0 M END > <DATABASE_ID> LMDB00262 > <DATABASE_NAME> LMDB > <SMILES> [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C > <INCHI_IDENTIFIER> InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 > <INCHI_KEY> KZJWDPNRJALLNS-VJSFXXLFSA-N > <FORMULA> C29H50O > <MOLECULAR_WEIGHT> 414.718 > <EXACT_MASS> 414.38616623 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 54.21112448234584 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol > <ALOGPS_LOGP> 7.27 > <JCHEM_LOGP> 7.844476792000004 > <ALOGPS_LOGS> -7.35 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.20428950550382 > <JCHEM_PKA_STRONGEST_BASIC> -1.3972437702926293 > <JCHEM_POLAR_SURFACE_AREA> 20.23 > <JCHEM_REFRACTIVITY> 129.76609999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.84e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol > <JCHEM_VEBER_RULE> 1 > <LMDB_ID> LMDB00262 > <GENERIC_NAME> Beta-Sitosterol $$$$