Mrv0541 08141218132D          

 56 55  0  0  0  0            999 V2000
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    0.8250    4.2868    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9520    3.9849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   -1.2375   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 16  1  0  0  0  0
 32 31  1  0  0  0  0
 33  1  1  0  0  0  0
 33  2  1  0  0  0  0
 33 17  2  0  0  0  0
 34  3  1  0  0  0  0
 34 18  1  0  0  0  0
 34 19  2  0  0  0  0
 35  4  1  0  0  0  0
 35 20  1  0  0  0  0
 35 21  2  0  0  0  0
 36  5  1  0  0  0  0
 36 22  1  0  0  0  0
 36 23  2  0  0  0  0
 37  6  1  0  0  0  0
 37 24  1  0  0  0  0
 37 25  2  0  0  0  0
 38  7  1  0  0  0  0
 38 26  1  0  0  0  0
 38 27  2  0  0  0  0
 39  8  1  0  0  0  0
 39 28  1  0  0  0  0
 39 29  2  0  0  0  0
 40  9  1  0  0  0  0
 40 30  1  0  0  0  0
 40 31  2  0  0  0  0
 46 32  1  0  0  0  0
 48 41  1  0  0  0  0
 48 42  1  0  0  0  0
 48 43  2  0  0  0  0
 48 47  1  0  0  0  0
 49 44  1  0  0  0  0
 49 45  2  0  0  0  0
 49 46  1  0  0  0  0
 49 47  1  0  0  0  0
 50 19  1  0  0  0  0
 51 21  1  0  0  0  0
 52 23  1  0  0  0  0
 53 25  1  0  0  0  0
 54 27  1  0  0  0  0
 55 29  1  0  0  0  0
 56 31  1  0  0  0  0
M  CHG  3  41  -1  42  -1  44  -1
M  END
> <DATABASE_ID>
M2MDB001924

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])COP([O-])(=O)OP([O-])([O-])=O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+

> <INCHI_KEY>
IKKLDISSULFFQO-DJMILUHSSA-K

> <FORMULA>
C40H65O7P2

> <MOLECULAR_WEIGHT>
719.8874

> <EXACT_MASS>
719.420552458

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
84.09955852012237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl phosphonato]oxy}phosphonate

> <ALOGPS_LOGP>
7.92

> <JCHEM_LOGP>
11.915304435666666

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1843406094078315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006

> <JCHEM_POLAR_SURFACE_AREA>
121.78

> <JCHEM_REFRACTIVITY>
212.37840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl phosphonato]oxyphosphonate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21529

> <GENERIC_NAME>
Farnesylfarnesylgeranyl-PP

$$$$