Mrv0541 05061310472D          

 23 27  0  0  0  0            999 V2000
    5.0775   -1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865    0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712   -0.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661    0.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796    0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247   -1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   -1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188    0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -0.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846   -1.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354   -0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303   -0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714   -1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090   -0.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835   -2.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -1.9538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 17  1  1  0  0  0  0
 17  5  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18  2  1  0  0  0  0
 18  6  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  3  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20  9  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 10  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032350

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3CC4(C1O)C(CC23)C1(C)CCCC(C)(CO)C1CC4=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-17(10-21)5-4-6-18(2)13(17)8-15(22)20-9-12-11(7-14(18)20)19(12,3)16(20)23/h11-14,16,21,23H,4-10H2,1-3H3

> <INCHI_KEY>
SSTASBUCOHAYRJ-UHFFFAOYSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.253401541693094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-hydroxy-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecan-2-one

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.1750288350000004

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.652013403218465

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.115271789532805

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2014091360417587

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
87.71779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-hydroxy-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
15beta,19-ent-Dihydroxy-7-trachylobanone

> <CAS>
137648-01-2

$$$$