m182
  Mrv1572012151513452D          

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M  END
> <DATABASE_ID>
M2MDB002028

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC1CC1CCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H78NO8P/c1-3-5-7-12-18-24-36-32-38(36)25-19-13-9-10-15-21-27-40(43)47-33-39(34-49-51(45,46)48-30-29-42)50-41(44)28-22-16-11-14-20-26-37-31-35(37)23-17-8-6-4-2/h35-39H,3-34,42H2,1-2H3,(H,45,46)/t35?,36?,37?,38?,39-/m1/s1

> <INCHI_KEY>
QHLJEKZKJZFFSO-AUWIYVNOSA-N

> <FORMULA>
C41H78NO8P

> <MOLECULAR_WEIGHT>
744.048

> <EXACT_MASS>
743.546505474

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
90.54479776714842

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-{[9-(2-heptylcyclopropyl)nonanoyl]oxy}-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.94

> <JCHEM_LOGP>
10.671539939136752

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
205.59390000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-{[9-(2-heptylcyclopropyl)nonanoyl]oxy}-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
