Mrv0541 05061308032D          

 33 34  0  0  0  0            999 V2000
    7.0279    0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743    2.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    3.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517    0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3662    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -0.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951    1.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807    2.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807    0.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    1.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    2.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 13 12  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
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 19  8  1  0  0  0  0
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 19 14  2  0  0  0  0
 20  9  2  0  0  0  0
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 21 16  2  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 23 14  1  0  0  0  0
 23 22  2  0  0  0  0
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 28 25  2  0  0  0  0
 29  5  1  0  0  0  0
 29 16  1  0  0  0  0
 30  6  1  0  0  0  0
 30 25  1  0  0  0  0
 31 13  1  0  0  0  0
 31 24  1  0  0  0  0
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 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 33 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028772

> <DATABASE_NAME>
chemdb

> <SMILES>
CO\C=C(/C(=O)OC)\C(\CO)=C/C=C\C1=CC2=C(OCC(OCC=C(C)C)C(C)(C)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O7/c1-18(2)12-13-31-24-17-32-22-11-10-19(14-23(22)33-26(24,3)4)8-7-9-20(15-27)21(16-29-5)25(28)30-6/h7-12,14,16,24,27H,13,15,17H2,1-6H3/b8-7-,20-9-,21-16-

> <INCHI_KEY>
NONWIHHDNSSAAO-HUGQQNFDSA-N

> <FORMULA>
C26H34O7

> <MOLECULAR_WEIGHT>
458.544

> <EXACT_MASS>
458.230453442

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.89819888066697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2Z,3E,5Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-3-(hydroxymethyl)-2-(methoxymethylidene)hexa-3,5-dienoate

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
3.6479873936666656

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.040627140789066

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7810296886188617

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
129.78169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2Z,3E,5Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1,5-benzodioxepin-7-yl}-3-(hydroxymethyl)-2-(methoxymethylidene)hexa-3,5-dienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hydroxystrobilurin D

> <CAS>
113489-65-9

$$$$