Mrv1652306031606132D          

 32 36  0  0  0  0            999 V2000
   -1.7013    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505   -1.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -1.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066   -1.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384   -2.0662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    0.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 17  1  1  0  0  0  0
 18  5  2  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19 15  2  0  0  0  0
 20  8  2  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 12  1  0  0  0  0
 22 19  1  0  0  0  0
 23 11  1  0  0  0  0
 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
 25 13  1  0  0  0  0
 25 23  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27  2  1  0  0  0  0
 27 16  1  0  0  0  0
 27 25  1  0  0  0  0
 28 14  1  0  0  0  0
 28 17  1  0  0  0  0
 28 27  1  0  0  0  0
 29  3  1  0  0  0  0
 29  4  1  0  0  0  0
 29 20  1  0  0  0  0
 30 17  2  0  0  0  0
 31 21  2  0  0  0  0
 32 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042796

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)C1=CC=C(C=C1)C1CC2(C)C(CCC2(O)C(C)=O)C2CCC3=CC(=O)CCC3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3

> <INCHI_KEY>
HKDLNTKNLJPAIY-UHFFFAOYSA-N

> <FORMULA>
C28H35NO3

> <MOLECULAR_WEIGHT>
433.592

> <EXACT_MASS>
433.261693991

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.88680915787127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-acetyl-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.180761779333334

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.596370741148238

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.69753535208616

> <JCHEM_PKA_STRONGEST_BASIC>
4.889632544525982

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
129.28579999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-acetyl-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
undecylenamidopropyl

> <CAS>
159811-51-5

$$$$