Mrv1533007131514092D          

 36 39  0  0  1  0            999 V2000
    1.2020   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859   -2.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -4.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -3.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -6.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -3.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885   -5.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533   -3.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -5.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -1.2402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0599   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705   -4.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734   -6.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -3.4293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4875   -1.6527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4057   -2.6447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1086   -4.0424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7744   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -4.8270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4013   -2.4731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1283   -7.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888   -1.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744   -2.4777    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9165   -0.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -0.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127   -2.8162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.8288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464   -3.2578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -4.2139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17  1  1  6  0  0  0
 17  6  1  0  0  0  0
 18  2  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 19 16  2  0  0  0  0
 20 12  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 22 17  1  6  0  0  0
 23 11  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 24 21  1  0  0  0  0
 25 18  1  0  0  0  0
 26  3  1  6  0  0  0
 26 14  1  0  0  0  0
 26 19  1  0  0  0  0
 26 24  1  0  0  0  0
 27  4  1  6  0  0  0
 27 15  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 20  2  0  0  0  0
 29 25  2  0  0  0  0
 30 25  1  0  0  0  0
 17 31  1  1  0  0  0
 32 18  1  0  0  0  0
 21 33  1  6  0  0  0
 22 34  1  1  0  0  0
 23 35  1  1  0  0  0
 24 36  1  1  0  0  0
M  CHG  1  30  -1
M  END
> <DATABASE_ID>
CHEM041994

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]C(C)(CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O3/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/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18?,21+,22-,23+,24+,26+,27-/m1/s1

> <INCHI_KEY>
PSXQJZDFWDKBIP-NNWQCNCGSA-M

> <FORMULA>
C27H41O3

> <MOLECULAR_WEIGHT>
413.623

> <EXACT_MASS>
413.30611876

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.212255692537425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-methylheptanoate

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
6.615860395666668

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.087826253912567

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8289207345135585

> <JCHEM_PKA_STRONGEST_BASIC>
-4.81744023516189

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
132.09349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-methylheptanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-oxocholest-4-en-26-oate

$$$$