Mrv0541 02231219252D 37 40 0 0 1 0 999 V2000 19.4240 -8.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4240 -9.6057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.1385 -10.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8530 -9.6057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.8530 -8.7807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.1385 -8.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5674 -10.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2819 -9.6057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.2819 -8.7807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.5674 -8.3681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.9964 -8.3681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9964 -7.5431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.2819 -7.1306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.5674 -7.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7811 -8.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2660 -7.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7811 -7.2882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.7095 -10.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0827 -6.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0360 -6.5035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5674 -9.1932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8530 -7.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2819 -7.9556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0827 -9.1886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8430 -6.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0979 -5.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9049 -5.3759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.1599 -4.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5438 -7.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4840 -5.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9963 -10.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8587 -10.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.4570 -5.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2819 -6.3056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9669 -4.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6079 -3.9782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3529 -4.7628 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 2 18 1 6 0 0 0 12 19 1 1 0 0 0 17 20 1 0 0 0 0 10 21 1 6 0 0 0 5 22 1 1 0 0 0 9 23 1 1 0 0 0 11 24 1 6 0 0 0 25 20 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 17 29 1 6 0 0 0 20 30 1 6 0 0 0 8 31 1 6 0 0 0 4 32 1 1 0 0 0 27 33 1 1 0 0 0 13 34 1 6 0 0 0 35 28 1 0 0 0 0 36 28 1 0 0 0 0 37 28 1 0 0 0 0 M END > <DATABASE_ID> FDB022908 > <DATABASE_NAME> foodb > <SMILES> [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CC[C@H](O)C(C)(C)O > <INCHI_IDENTIFIER> InChI=1S/C27H48O5/c1-15(6-9-22(30)25(2,3)32)18-7-8-19-24-20(14-23(31)27(18,19)5)26(4)11-10-17(28)12-16(26)13-21(24)29/h15-24,28-32H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1 > <INCHI_KEY> NHPWQASMMFUHIZ-YBMOUMCLSA-N > <FORMULA> C27H48O5 > <MOLECULAR_WEIGHT> 452.667 > <EXACT_MASS> 452.350174646 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_AVERAGE_POLARIZABILITY> 53.74782155153972 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol > <ALOGPS_LOGP> 2.54 > <JCHEM_LOGP> 2.4328743559999992 > <ALOGPS_LOGS> -4.02 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.325111730088558 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.849642772256644 > <JCHEM_PKA_STRONGEST_BASIC> -0.15943471521408192 > <JCHEM_POLAR_SURFACE_AREA> 101.15 > <JCHEM_REFRACTIVITY> 126.07209999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.37e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB022908 > <GENERIC_NAME> Cholestane-3,7,12,24,25-pentol $$$$