Mrv0541 02231218342D 37 40 0 0 1 0 999 V2000 14.1024 -7.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1024 -8.2855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8169 -8.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5313 -8.2855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5313 -7.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8169 -7.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2458 -8.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9602 -8.2855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9602 -7.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2458 -7.0479 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6747 -7.0479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6747 -6.2230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9602 -5.8105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2458 -6.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4594 -7.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9443 -6.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4594 -5.9680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3879 -8.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7610 -5.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7143 -5.1834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.1623 -4.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5213 -5.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7762 -4.2273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5832 -4.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2458 -7.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5313 -6.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9602 -6.6354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7610 -7.8684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1811 -5.8162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5511 -9.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6747 -8.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9602 -5.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2241 -3.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8381 -3.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6450 -3.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2860 -2.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0311 -3.4426 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 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 10 25 1 6 0 0 0 5 26 1 1 0 0 0 9 27 1 1 0 0 0 11 28 1 6 0 0 0 17 29 1 6 0 0 0 4 30 1 1 0 0 0 8 31 1 6 0 0 0 13 32 1 6 0 0 0 23 33 1 1 0 0 0 34 24 1 0 0 0 0 35 34 1 0 0 0 0 36 34 1 0 0 0 0 37 34 1 0 0 0 0 M END > <DATABASE_ID> FDB022085 > <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)C[C@@H](O)CC(C)(C)O > <INCHI_IDENTIFIER> InChI=1S/C27H48O5/c1-15(10-18(29)14-25(2,3)32)19-6-7-20-24-21(13-23(31)27(19,20)5)26(4)9-8-17(28)11-16(26)12-22(24)30/h15-24,28-32H,6-14H2,1-5H3/t15-,16+,17-,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 > <INCHI_KEY> OXSBBBPDYVCAKC-DYGXNTOZSA-N > <FORMULA> C27H48O5 > <MOLECULAR_WEIGHT> 452.667 > <EXACT_MASS> 452.350174646 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_AVERAGE_POLARIZABILITY> 53.89994525440921 > <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,4R)-4,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol > <ALOGPS_LOGP> 2.33 > <JCHEM_LOGP> 2.048265429999999 > <ALOGPS_LOGS> -3.94 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.645063029834372 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.929131741707618 > <JCHEM_PKA_STRONGEST_BASIC> -0.15943482452902014 > <JCHEM_POLAR_SURFACE_AREA> 101.15 > <JCHEM_REFRACTIVITY> 126.33649999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 5.22e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R,4R)-4,6-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> FDB022085 > <GENERIC_NAME> 5b-Cholestane-3a,7a,12a,23R,25-pentol $$$$