Mrv0541 02241210372D          

 32 36  0  0  0  0            999 V2000
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   -1.8825   -1.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825   -2.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204   -2.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204   -1.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024    0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    2.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409   -2.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620   -2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832   -2.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620   -1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832   -1.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229   -0.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415   -0.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409    0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    2.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204    2.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036    0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409    2.0824    0.0000 O   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
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024252

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C2C3CC(CC4CCCCN34)OC(=O)CCC3=CC(=C(O)C=C3)C2=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C26H31NO5/c1-30-23-10-8-19-21-15-18(14-17-5-3-4-12-27(17)21)32-24(29)11-7-16-6-9-22(28)20(13-16)25(19)26(23)31-2/h6,8-10,13,17-18,21,28H,3-5,7,11-12,14-15H2,1-2H3

> <INCHI_KEY>
RYMSMTOEKVDTDB-UHFFFAOYSA-N

> <FORMULA>
C26H31NO5

> <MOLECULAR_WEIGHT>
437.528

> <EXACT_MASS>
437.220223107

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.75852809781273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.1⁸,¹².0²,⁷.0¹⁹,²⁴]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.787358669744782

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.939359005003576

> <JCHEM_PKA_STRONGEST_BASIC>
7.559951086140038

> <JCHEM_POLAR_SURFACE_AREA>
68.23

> <JCHEM_REFRACTIVITY>
122.26729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.1⁸,¹².0²,⁷.0¹⁹,²⁴]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lagerstroemine

> <CAS>
10247-53-7

$$$$