
  Mrv0541 10101211152D          

109110  0  0  0  0            999 V2000
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  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
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 67 62  1  0  0  0  0
 68 61  1  0  0  0  0
 69 57  2  0  0  0  0
 61 69  1  6  0  0  0
 70 58  2  0  0  0  0
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 71 49  1  0  0  0  0
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 95 85  1  0  0  0  0
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 51 96  1  1  0  0  0
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 55100  1  1  0  0  0
 56101  1  6  0  0  0
 61102  1  1  0  0  0
 62103  1  6  0  0  0
 63104  1  1  0  0  0
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 65106  1  6  0  0  0
 66107  1  1  0  0  0
 67108  1  1  0  0  0
 68109  1  1  0  0  0
M  CHG  4  76  -1  77  -1  81  -1  82  -1
M  END
> <DATABASE_ID>
M2MDB003481

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/p-4/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1

> <INCHI_KEY>
KVJWZTLXIROHIL-QDORLFPLSA-J

> <FORMULA>
C68H126N2O23P2

> <MOLECULAR_WEIGHT>
1401.6752

> <EXACT_MASS>
1400.822661372

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
158.79510194630961

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
14.434802140999997

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.2074309347487864

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5522234059867817

> <JCHEM_PKA_STRONGEST_BASIC>
-3.657648083909957

> <JCHEM_POLAR_SURFACE_AREA>
411.6900000000001

> <JCHEM_REFRACTIVITY>
377.5022999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
62

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
