Mrv0541 05061305322D          

 28 31  0  0  0  0            999 V2000
   -2.4323    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    2.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632    1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    2.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    1.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016   -1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048   -2.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672    1.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446   -0.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -2.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -1.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066   -2.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024868

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1C2=C(C(O)=C(O)C(=C2)C(C)C)C23CCCC(C)(C)C2C1(OC)OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O6/c1-11(2)12-10-13-14(16(24)15(12)23)21-9-7-8-20(3,4)18(21)22(27-6,17(13)26-5)28-19(21)25/h10-11,17-18,23-24H,7-9H2,1-6H3

> <INCHI_KEY>
MCHRWEBHSKWYBW-UHFFFAOYSA-N

> <FORMULA>
C22H30O6

> <MOLECULAR_WEIGHT>
390.47

> <EXACT_MASS>
390.204238692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.48335580097524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-8,9-dimethoxy-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>
3.96

> <JCHEM_LOGP>
4.5605624979999995

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.845564469742666

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.16954496212373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.956939116759281

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
103.73849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-isopropyl-8,9-dimethoxy-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>
6,7-Dimethoxy-7-epirosmanol

> <CAS>
194425-48-4

$$$$