Mrv1572004251622182D          

 34 36  0  0  1  0            999 V2000
    1.7090   -4.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855   -3.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552   -1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -1.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    3.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    0.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -1.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650   -3.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003   -0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461    1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157    0.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -1.2109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7157   -0.5435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3801   -2.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -1.2109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6615    0.9490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596   -2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102   -0.1310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    1.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    2.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    0.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157   -1.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315   -0.1310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144   -4.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157    1.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    0.0266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -0.5435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831   -0.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13  6  2  0  0  0  0
 14  4  2  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  5  1  1  0  0  0
 21  8  1  0  0  0  0
 21 11  1  0  0  0  0
 22  9  1  0  0  0  0
 22 15  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  6  0  0  0
 26  7  1  0  0  0  0
 26 12  1  0  0  0  0
 27 16  1  0  0  0  0
 27 20  1  0  0  0  0
 17 28  1  1  0  0  0
 28 19  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30  6  1  0  0  0  0
 31 10  1  0  0  0  0
 32 16  1  0  0  0  0
 17 33  1  1  0  0  0
 18 34  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM025944

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C)=C(/C)C(=O)O[C@]1([H])C[C@]2(C)CC[C@](O)(O2)\C(COCC)=C([H])/C2([H])OC(=O)C(=C)[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O7/c1-6-13(3)19(23)28-17-11-21(5)8-9-22(25,29-21)15(12-26-7-2)10-16-18(17)14(4)20(24)27-16/h6,10,16-18,25H,4,7-9,11-12H2,1-3,5H3/b13-6-,15-10-/t16?,17-,18+,21+,22+/m1/s1

> <INCHI_KEY>
GMQOWRODWOCBTO-SRQWKRRFSA-N

> <FORMULA>
C22H30O7

> <MOLECULAR_WEIGHT>
406.475

> <EXACT_MASS>
406.199153306

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.16038811667901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2Z,8R,9R,11S)-2-(ethoxymethyl)-1-hydroxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.8552369009999996

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.41377264666403

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9572866723959437

> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002

> <JCHEM_REFRACTIVITY>
107.07

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2Z,8R,9R,11S)-2-(ethoxymethyl)-1-hydroxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-Ethoxyniveusin B

$$$$