m741
  Mrv1572012151518572D          

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M  END
> <DATABASE_ID>
M2MDB003212

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C73H136O17P2/c1-5-9-13-17-19-21-23-24-26-28-30-36-45-53-72(77)89-68(60-84-71(76)52-44-37-31-33-41-49-65-55-63(65)47-39-15-11-7-3)61-87-91(79,80)85-57-67(74)58-86-92(81,82)88-62-69(59-83-70(75)51-43-35-29-27-25-22-20-18-14-10-6-2)90-73(78)54-46-38-32-34-42-50-66-56-64(66)48-40-16-12-8-4/h21,23,63-69,74H,5-20,22,24-62H2,1-4H3,(H,79,80)(H,81,82)/b23-21-/t63?,64?,65?,66?,67-,68+,69+/m0/s1

> <INCHI_KEY>
VOIALWDMXKCXAP-ZSNTYOTOSA-N

> <FORMULA>
C73H136O17P2

> <MOLECULAR_WEIGHT>
1347.822

> <EXACT_MASS>
1346.925276915

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
228

> <JCHEM_AVERAGE_POLARIZABILITY>
159.89603678816505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.81

> <JCHEM_LOGP>
21.793545324666667

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.191804358217231

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589737614322373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797

> <JCHEM_POLAR_SURFACE_AREA>
236.94999999999996

> <JCHEM_REFRACTIVITY>
367.4043

> <JCHEM_ROTATABLE_BOND_COUNT>
73

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-(tetradecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
