Mrv0541 05061310352D          

 23 27  0  0  0  0            999 V2000
    4.1140    3.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    3.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930    1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407    2.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008    1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    2.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886    1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593    1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191    1.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9232    2.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086    2.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15 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 15  1  0  0  0  0
 18  3  1  0  0  0  0
 18 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  4  1  0  0  0  0
 19 11  1  0  0  0  0
 19 16  1  0  0  0  0
 20  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032040

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12OC1C13CC2CCC1C1(C)CC(O)C(O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-17(2)13-7-8-20-9-11(19(4)16(20)23-19)5-6-14(20)18(13,3)10-12(21)15(17)22/h11-16,21-22H,5-10H2,1-4H3

> <INCHI_KEY>
HFKTUZJPXRDTKA-UHFFFAOYSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.686481433707456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.0¹,¹⁰.0⁴,⁹.0¹⁴,¹⁶]heptadecane-6,7-diol

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.585569502666668

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.155811740399379

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.627317890546713

> <JCHEM_PKA_STRONGEST_BASIC>
-3.159810431014189

> <JCHEM_POLAR_SURFACE_AREA>
52.99

> <JCHEM_REFRACTIVITY>
88.12539999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.0¹,¹⁰.0⁴,⁹.0¹⁴,¹⁶]heptadecane-6,7-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
ent-15b,16b-Epoxy-2a,3b-kauranediol

> <CAS>
140636-08-4

$$$$