Mrv1652303262014172D          

 35 38  0  0  1  0            999 V2000
   20.6954   -4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9728   -5.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9728   -6.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6954   -6.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3951   -6.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1100   -6.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3951   -5.3039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1100   -4.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8408   -3.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5407   -4.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5407   -4.9073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3253   -5.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7918   -4.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3253   -3.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5407   -3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3951   -4.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5407   -5.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0485   -3.4382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2395   -6.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1100   -4.9073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1100   -5.7328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6109   -2.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8408   -5.3039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8408   -4.4787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8408   -6.1431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5555   -6.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7545   -2.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4689   -2.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1834   -2.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1834   -3.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8979   -2.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0400   -2.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3253   -2.9952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.6125   -2.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8979   -1.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 14 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  1  0  0  0
 23 11  1  0  0  0  0
 12 11  1  0  0  0  0
 11 17  1  6  0  0  0
  8 20  1  0  0  0  0
  7 20  1  0  0  0  0
 23 20  1  0  0  0  0
 25 23  1  0  0  0  0
  5  7  1  0  0  0  0
  7 16  1  1  0  0  0
  1  7  1  0  0  0  0
 13 14  1  0  0  0  0
 33 14  1  0  0  0  0
 14 18  1  6  0  0  0
  8  9  1  0  0  0  0
 13 12  1  0  0  0  0
  6 25  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  3 19  2  0  0  0  0
 20 21  1  6  0  0  0
 33 22  1  6  0  0  0
 23 24  1  1  0  0  0
 25 26  1  6  0  0  0
 32 27  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
 31 29  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109595

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,20-,21+,22+,23-,24+,26+,27-/m1/s1

> <INCHI_KEY>
SATGKQGFUDXGAX-MYWFJNCASA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.629

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.44981964360274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-methylheptanoic acid

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
5.307095598666667

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.141194679313525

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.828922225408501

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6353886606473585

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
122.84889999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-methylheptanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109595

> <GENERIC_NAME>
7alpha-Hydroxy-3-oxo-4-cholestenoate

$$$$