Mrv0541 05061309202D          

 23 26  0  0  0  0            999 V2000
    5.3798   -0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3129   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485   -0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    1.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995    0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067    1.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459    0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186    2.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8030    0.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    0.5646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18  3  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  4  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  2  0  0  0  0
 22 16  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030437

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)C(O)C(=O)CC2(C)C1CCC13CC(C)(O)C(CC21)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-17(2)14-6-8-20-7-5-12(19(4,23)11-20)9-15(20)18(14,3)10-13(21)16(17)22/h5,7,12,14-16,22-23H,6,8-11H2,1-4H3

> <INCHI_KEY>
JHXMMAKVDKZILM-UHFFFAOYSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.9586648562901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.0¹,¹⁰.0⁴,⁹]hexadec-13-en-7-one

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.3922789086666674

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.14657448703316

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.974919294857454

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7217239532972829

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
90.64719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.0¹,¹⁰.0⁴,⁹]hexadec-13-en-7-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Yucalexin A19

> <CAS>
119642-83-0

$$$$