Mrv0541 02241210242D          

 26 29  0  0  0  0            999 V2000
   -1.0666   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -2.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -2.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -2.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -1.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -2.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    0.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606    0.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    1.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    2.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280   -1.6460    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  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 19 26  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029018

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C=C1)C(=O)C1(O)C(COC3=C1C=C(OC)C(OC)=C3)O2

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O7/c1-22-10-4-5-11-13(6-10)26-17-9-25-14-8-16(24-3)15(23-2)7-12(14)19(17,21)18(11)20/h4-8,17,21H,9H2,1-3H3

> <INCHI_KEY>
APAWOEBSLLGWDF-UHFFFAOYSA-N

> <FORMULA>
C19H18O7

> <MOLECULAR_WEIGHT>
358.342

> <EXACT_MASS>
358.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.12535692284469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12a-hydroxy-2,3,9-trimethoxy-6,6a,12,12a-tetrahydro-5,7-dioxatetraphen-12-one

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.6543934800000002

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.075003440920117

> <JCHEM_PKA_STRONGEST_BASIC>
-4.193060464043405

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
90.53380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12a-hydroxymunduserone

> <JCHEM_VEBER_RULE>
0

> <NAME>
12alpha-Hydroxymunduserone

> <CAS>
66280-24-8

$$$$