Mrv0541 02241208082D          

 26 29  0  0  0  0            999 V2000
   -0.3534    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602    1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    0.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970   -2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    1.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602    2.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029692

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1C2OC(=O)C3(CCCC(C)(C)C23)C2=C(O)C(O)=C(C=C12)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18,22-23H,6-8H2,1-5H3

> <INCHI_KEY>
XNPVHIQPSAZTLC-UHFFFAOYSA-N

> <FORMULA>
C21H28O5

> <MOLECULAR_WEIGHT>
360.444

> <EXACT_MASS>
360.193674006

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.86845327988492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
4.221470768999999

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.849976639893882

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.178559332771945

> <JCHEM_PKA_STRONGEST_BASIC>
-4.172452713471289

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
97.4648

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-isopropyl-8-methoxy-11,11-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
7-Methylrosmanol

> <CAS>
113085-62-4

$$$$