
  Mrv0541 10101211152D          

105106  0  0  0  0            999 V2000
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   17.8618   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 64101  1  1  0  0  0
 65102  1  1  0  0  0
 66103  1  6  0  0  0
 67104  1  1  0  0  0
 68105  1  1  0  0  0
M  CHG  2  76  -1  77  -1
M  END
> <DATABASE_ID>
M2MDB000905

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC[C@@]2([H])O[C@]([H])(OP(O)(O)=O)[C@]([H])(N=C([O-])C[C@]([H])(O)CCCCCCCCCCC)[C@@]([H])(OC(=O)C[C@]([H])(O)CCCCCCCCCCC)[C@]2([H])O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/p-2/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1

> <INCHI_KEY>
HLDJGHAAKRKPAV-QDORLFPLSA-L

> <FORMULA>
C68H127N2O20P

> <MOLECULAR_WEIGHT>
1323.7111

> <EXACT_MASS>
1322.871981026

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
154.91753173932992

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxy-N-[(2R,3R,4R,5S,6R)-5-hydroxy-2-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]tetradecanecarboximidate

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
14.558368172333333

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.9297428312276

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0333292567512902

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6573253423720447

> <JCHEM_POLAR_SURFACE_AREA>
359.5000000000001

> <JCHEM_REFRACTIVITY>
368.8727999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
60

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-N-[(2R,3R,4R,5S,6R)-5-hydroxy-2-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]tetradecanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$
