Mrv0541 05061309172D          

 22 25  0  0  0  0            999 V2000
    4.5690    2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724    2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229   -0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176    2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317    0.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803   -0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    0.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084    0.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    1.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    0.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    1.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2179    1.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -1.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  2  0  0  0  0
 13  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18  3  1  0  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  4  1  0  0  0  0
 19  7  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  8  1  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030374

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CC3(CCC4C(C)(C)C(=O)CCC4(C)C3CC1=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O2/c1-17(2)13-5-8-20-10-9-18(3,12-20)16(22)11-14(20)19(13,4)7-6-15(17)21/h9-10,13-14H,5-8,11-12H2,1-4H3

> <INCHI_KEY>
ZUZSPZMYVHKHKO-UHFFFAOYSA-N

> <FORMULA>
C20H28O2

> <MOLECULAR_WEIGHT>
300.4351

> <EXACT_MASS>
300.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.768247524329134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-6,12-dione

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
4.280323620666667

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.35151164375077

> <JCHEM_PKA_STRONGEST_BASIC>
-7.209538470183473

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
88.29839999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-6,12-dione

> <JCHEM_VEBER_RULE>
1

> <NAME>
Yucalexin B16

> <CAS>
88048-00-4

$$$$