Mrv0541 05061307572D          

 35 39  0  0  0  0            999 V2000
    2.9661   -2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -1.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -1.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923    1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    1.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381   -0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300   -0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6464    2.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -1.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432    2.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    3.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587    2.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    1.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    1.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6781   -1.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6354    3.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4445    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600    3.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096   -1.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    1.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665    2.1370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -0.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  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 14  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 21 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  4  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 25  5  1  0  0  0  0
 25  9  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 10  1  0  0  0  0
 26 15  1  0  0  0  0
 27 19  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 13  2  0  0  0  0
 29 17  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32  6  1  0  0  0  0
 32 18  1  0  0  0  0
 33 14  1  0  0  0  0
 33 23  1  0  0  0  0
 34 20  1  0  0  0  0
 34 23  1  0  0  0  0
 35 26  1  0  0  0  0
 35 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028639

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC1CC2C34OC3(CCC4(C)CCC2(C)C(OC2OCC(O)C(O)C2O)C=C1C=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O8/c1-6-32-18-12-19-25(5,9-7-24(4)8-10-26(15(2)3)27(19,24)35-26)20(11-16(18)13-28)34-23-22(31)21(30)17(29)14-33-23/h11,13,15,17-23,29-31H,6-10,12,14H2,1-5H3

> <INCHI_KEY>
BYPNJSRSMGYEOF-UHFFFAOYSA-N

> <FORMULA>
C27H42O8

> <MOLECULAR_WEIGHT>
494.6176

> <EXACT_MASS>
494.28796832

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
54.15313339122457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-ethoxy-7,10-dimethyl-4-(propan-2-yl)-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3-oxatetracyclo[8.5.0.0²,⁴.0²,⁷]pentadec-12-ene-13-carbaldehyde

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.9081663323333318

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.40306470173753

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.245759218310264

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580879344138

> <JCHEM_POLAR_SURFACE_AREA>
117.98000000000002

> <JCHEM_REFRACTIVITY>
127.50449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-ethoxy-4-isopropyl-7,10-dimethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3-oxatetracyclo[8.5.0.0²,⁴.0²,⁷]pentadec-12-ene-13-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3b,4b,11b,14b)-11-Ethoxy-3,4-epoxy-14-hydroxy-12-cyathen-15-al 14-xyloside

> <CAS>
178120-49-5

$$$$