Mrv0541 05061305032D          

 27 31  0  0  0  0            999 V2000
    6.9136    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2763   -0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0003    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    2.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0119    2.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2906    2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9560    1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765    1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5979    1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617    0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2125    0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312    0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2980    1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7742    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278    2.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9182   -0.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621   -0.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0198    0.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    1.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289    0.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  2  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21  6  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 23 20  1  0  0  0  0
 24  2  1  0  0  0  0
 24 15  1  0  0  0  0
 25  9  1  0  0  0  0
 25 14  1  0  0  0  0
 26  9  1  0  0  0  0
 26 19  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024197

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=C2C3OC(O)C4=C(C=CC5=C4OCO5)C3N(C)CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO6/c1-21-6-5-10-7-15(24-2)13(22)8-12(10)18-17(21)11-3-4-14-19(26-9-25-14)16(11)20(23)27-18/h3-4,7-8,17-18,20,22-23H,5-6,9H2,1-2H3

> <INCHI_KEY>
DPRSKEMBOBQDJV-UHFFFAOYSA-N

> <FORMULA>
C20H21NO6

> <MOLECULAR_WEIGHT>
371.3838

> <EXACT_MASS>
371.136887409

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.794430350793974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17-methoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]docosa-2(10),3,5(9),14,16,18-hexaene-11,16-diol

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
2.300563078333334

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.286823268258372

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.061646499350317

> <JCHEM_PKA_STRONGEST_BASIC>
5.9095824747093815

> <JCHEM_POLAR_SURFACE_AREA>
80.62000000000002

> <JCHEM_REFRACTIVITY>
96.7023

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-methoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]docosa-2(10),3,5(9),14,16,18-hexaene-11,16-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Methyl-14-O-demethylepiporphyroxine

> <CAS>
18361-67-6

$$$$