m1108
  Mrv1572012151519592D          

 54 54  0  0  1  0            999 V2000
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    9.5028   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB003910

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCC1CC1CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H84NO8P/c1-4-5-6-24-29-39-35-40(39)30-25-20-16-14-18-21-26-31-42(45)49-36-41(37-51-53(47,48)50-34-33-44)52-43(46)32-27-22-17-13-11-9-7-8-10-12-15-19-23-28-38(2)3/h38-41H,4-37,44H2,1-3H3,(H,47,48)/t39?,40?,41-/m1/s1

> <INCHI_KEY>
IYNWEKUVTKGGDU-MRMIVIFUSA-N

> <FORMULA>
C43H84NO8P

> <MOLECULAR_WEIGHT>
774.118

> <EXACT_MASS>
773.593455667

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
95.97986841390312

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-[(17-methyloctadecanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.70

> <JCHEM_LOGP>
12.181952740470088

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
216.65050000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
