Mrv1652305132018112D          

 28 31  0  0  0  0            999 V2000
 9999.287010000.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1461 9998.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.425910001.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.713910000.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9999 9998.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.4259 9998.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2870 9997.7197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2863 9999.3738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2863 9998.5487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.0008 9998.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7153 9998.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5740 9999.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8595 9999.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8595 9998.5487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5740 9998.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.713610001.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.999110000.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9991 9999.7957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7136 9999.3833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.428110000.6207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.4281 9999.7958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.2127 9999.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.697610000.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.212710000.8757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.212710001.7007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.926410002.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.497110002.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.926410001.2882    0.0000 H   0  0  0  0  0  0  0  0  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14  2  1  6  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 12  8  1  0  0  0  0
  8  1  1  1  0  0  0
 18  8  1  0  0  0  0
 18  5  1  6  0  0  0
 11 19  1  0  0  0  0
 19  4  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  1  1  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 19 21  1  0  0  0  0
 21  6  1  6  0  0  0
 16 20  1  0  0  0  0
 20  3  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM008651

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+/m0/s1

> <INCHI_KEY>
YWYQTGBBEZQBGO-BERLURQNSA-N

> <FORMULA>
C21H36O2

> <MOLECULAR_WEIGHT>
320.517

> <EXACT_MASS>
320.271530399

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
39.096953041946605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,7R,10R,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.779437132333335

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.003403432454316

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321121705

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8743411554850261

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
93.93480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7R,10R,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Metallic diol (generic)

> <CAS>
254036

$$$$