m71
  Mrv1572012091514072D          

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M  END
> <DATABASE_ID>
M2MDB006499

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCCC1CC1CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H71O10P/c1-3-5-7-14-20-33-26-34(33)22-16-10-8-12-17-23-37(41)45-29-36(30-47-49(43,44)46-28-35(40)27-39)48-38(42)24-18-13-9-11-15-21-32-25-31(32)19-6-4-2/h31-36,39-40H,3-30H2,1-2H3,(H,43,44)/t31?,32?,33?,34?,35-,36+/m0/s1

> <INCHI_KEY>
KMFKTOIJVNSQTK-CWMDRTTDSA-N

> <FORMULA>
C38H71O10P

> <MOLECULAR_WEIGHT>
718.95

> <EXACT_MASS>
718.478485484

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
84.4966641570017

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
7.07

> <JCHEM_LOGP>
9.379401439333332

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
191.4949

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy((2S)-2,3-dihydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
