m1106
  Mrv1572012151519582D          

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M  END
> <DATABASE_ID>
M2MDB003908

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H70NO9P/c1-3-5-7-9-11-15-19-23-33(38)28-36(40)46-34(30-45-47(41,42)44-26-25-37)29-43-35(39)24-20-16-13-10-12-14-18-22-32-27-31(32)21-17-8-6-4-2/h31-34,38H,3-30,37H2,1-2H3,(H,41,42)/t31?,32?,33?,34-/m1/s1

> <INCHI_KEY>
QPCSFNVDVRURRQ-NQLXYCMNSA-N

> <FORMULA>
C36H70NO9P

> <MOLECULAR_WEIGHT>
691.928

> <EXACT_MASS>
691.478819836

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
82.27878819535874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.63

> <JCHEM_LOGP>
7.99671058670294

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.000097951546987

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003132175717

> <JCHEM_PKA_STRONGEST_BASIC>
9.999924995081619

> <JCHEM_POLAR_SURFACE_AREA>
154.60999999999999

> <JCHEM_REFRACTIVITY>
186.01140000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
