Mrv0541 02241208382D          

 27 30  0  0  0  0            999 V2000
   -0.3534    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -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
    0.3603   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.9790    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
    1.0725   -1.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    1.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    2.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -0.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  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 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026755

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1C2OC(=O)C3(CCCC(C)(C)C23)C2=C1C(O)=C(C(C)C)C(O)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O6/c1-9(2)10-13(22)11-12(15(24)14(10)23)21-8-6-7-20(3,4)18(21)17(16(11)26-5)27-19(21)25/h9,16-18,22-24H,6-8H2,1-5H3

> <INCHI_KEY>
LBJNLIBZUVWVTE-UHFFFAOYSA-N

> <FORMULA>
C21H28O6

> <MOLECULAR_WEIGHT>
376.4434

> <EXACT_MASS>
376.188588628

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.56817540167553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.9179054473333323

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.095674083572364

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.428362305147518

> <JCHEM_PKA_STRONGEST_BASIC>
-4.173127284881252

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
99.44569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
14-Hydroxy-7-methylrosmanol

> <CAS>
197649-67-5

$$$$