m1987
  Mrv1572012151520562D          

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M  END
> <DATABASE_ID>
M2MDB006977

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C71H134O19P2/c1-5-9-13-17-21-29-37-45-63(72)51-70(77)83-55-66(89-68(75)47-39-31-25-19-23-27-35-43-61-49-59(61)41-33-15-11-7-3)57-87-91(79,80)85-53-65(74)54-86-92(81,82)88-58-67(56-84-71(78)52-64(73)46-38-30-22-18-14-10-6-2)90-69(76)48-40-32-26-20-24-28-36-44-62-50-60(62)42-34-16-12-8-4/h59-67,72-74H,5-58H2,1-4H3,(H,79,80)(H,81,82)/t59?,60?,61?,62?,63?,64?,65?,66-,67-/m1/s1

> <INCHI_KEY>
XQZXNZMGKNVVID-GCHYIDFVSA-N

> <FORMULA>
C71H134O19P2

> <MOLECULAR_WEIGHT>
1353.782

> <EXACT_MASS>
1352.899456091

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
226

> <JCHEM_AVERAGE_POLARIZABILITY>
159.06198313107154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
18.804707517333338

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.1918043579444646

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589737613506168

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987515577175683

> <JCHEM_POLAR_SURFACE_AREA>
277.40999999999997

> <JCHEM_REFRACTIVITY>
360.1167

> <JCHEM_ROTATABLE_BOND_COUNT>
72

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
