Mrv0541 05061309172D          

 23 26  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
    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
    4.3317    0.0237    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
    5.1413    0.1826    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
    1.9485   -0.5635    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
    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
    5.6837   -0.4390    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
    6.2179    1.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  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 16  1  0  0  0  0
 18  3  1  0  0  0  0
 18  7  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19  4  1  0  0  0  0
 19 10  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  6  1  0  0  0  0
 20  8  1  0  0  0  0
 20 11  1  0  0  0  0
 20 14  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030377

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CC3(CCC4C(C)(C)C(O)C(O)CC4(C)C3CC1=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-17(2)13-5-6-20-8-7-18(3,11-20)15(22)9-14(20)19(13,4)10-12(21)16(17)23/h7-8,12-14,16,21,23H,5-6,9-11H2,1-4H3

> <INCHI_KEY>
ISQMANNAFDGSCG-UHFFFAOYSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.458080074467524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dihydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-en-12-one

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.641892308

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.1557131056698

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.627305823437016

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1598241618439644

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
90.48219999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dihydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-en-12-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Yucalexin B22

> <CAS>
119626-55-0

$$$$