Mrv0541 02241204052D          

 30 33  0  0  1  0            999 V2000
    8.6781   -6.2317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3926   -6.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1070   -6.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1070   -5.4067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3926   -4.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6781   -5.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8215   -6.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5360   -6.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5360   -5.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8215   -4.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2505   -4.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2505   -4.1692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5360   -3.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8215   -4.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0351   -5.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5200   -4.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0351   -3.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3949   -3.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2900   -3.1296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0970   -2.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1070   -4.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6491   -3.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4560   -3.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0080   -4.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7380   -2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8150   -3.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7531   -4.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3670   -4.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0700   -3.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9636   -6.6442    0.0000 O   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
  1  6  1  0  0  0  0
  3  7  2  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
  4 10  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
 10 14  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
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
  1 30  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0012453

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@H](CCCC(C)C(O)=O)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18?,20+,21?,22?,23?,24?,26+,27-/m1/s1

> <INCHI_KEY>
WVXOMPRLWLXFAP-UBJAGWMESA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.6365

> <EXACT_MASS>
416.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
50.19674783725465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(2R,5S,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptanoic acid

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
6.048614447666667

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.20428950550382

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8289209924155

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972440282926124

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
122.30779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(2R,5S,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012453

> <GENERIC_NAME>
3 beta-Hydroxy-5-cholestenoate

$$$$