Mrv0541 05061306122D          

 34 37  0  0  0  0            999 V2000
    0.9335   -2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073    1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038   -1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798    0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141    1.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   -0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304   -0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    3.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461   -0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603   -0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298    1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    4.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    2.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    1.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370    1.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   -1.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    4.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    4.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0395    3.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899   -1.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    2.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    2.1370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 12  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 22 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
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 27 10  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28 13  2  0  0  0  0
 29 19  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32  6  1  0  0  0  0
 32 20  1  0  0  0  0
 33 14  1  0  0  0  0
 33 25  1  0  0  0  0
 34 21  1  0  0  0  0
 34 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026719

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC1CC2C3=C(CCC3(C)CCC2(C)C(OC2OCC(O)C(O)C2O)C=C1C=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O7/c1-6-32-20-12-18-22-17(15(2)3)7-8-26(22,4)9-10-27(18,5)21(11-16(20)13-28)34-25-24(31)23(30)19(29)14-33-25/h11,13,15,18-21,23-25,29-31H,6-10,12,14H2,1-5H3

> <INCHI_KEY>
ZQHNREXELVXBCG-UHFFFAOYSA-N

> <FORMULA>
C27H42O7

> <MOLECULAR_WEIGHT>
478.6182

> <EXACT_MASS>
478.293053698

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
53.13361598254842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-ethoxy-3a,5a-dimethyl-1-(propan-2-yl)-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2H,3H,3aH,4H,5H,5aH,6H,9H,10H,10aH-cyclohepta[e]indene-8-carbaldehyde

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.3040100639999985

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.403064635551647

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.24575900181245

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580879352097

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
128.84979999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-ethoxy-1-isopropyl-3a,5a-dimethyl-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2H,3H,4H,5H,6H,9H,10H,10aH-cyclohepta[e]indene-8-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
Erinacine D

> <CAS>
157397-40-5

$$$$