Mrv0541 05061309172D          

 24 28  0  0  0  0            999 V2000
   -2.0478    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986    0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    2.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271    0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    1.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    1.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477    1.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    2.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835    1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298    3.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    2.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    1.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -0.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    3.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    3.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456    3.2732    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
 10  1  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 18  2  1  0  0  0  0
 18  5  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19  3  1  0  0  0  0
 19  6  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 12  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24 14  1  0  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030364

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCCC3(C)C1C(OC2=O)C(O)C12CC(C(O)CC31)C(=C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3)15(18)14(16(20)22)24-17(19)23/h11-16,21-22H,1,4-9H2,2-3H3

> <INCHI_KEY>
OSYJLXUUZYSFTC-UHFFFAOYSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.4339

> <EXACT_MASS>
332.198759384

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.180731682768304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.1⁵,⁸.0²,⁸.0¹³,¹⁷]octadecan-12-one

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.9357761480000004

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.353318038580632

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.699237761072201

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8946584356276549

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
88.26389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.1⁵,⁸.0²,⁸.0¹³,¹⁷]octadecan-12-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide

> <CAS>
62107-03-3

$$$$