
  Mrv0541 08131209242D          

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M  END
> <DATABASE_ID>
M2MDB000906

> <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)CC([H])(O)CCCCCCCCCCC)[C@@]2([H])N=C(O)CC([H])(O)CCCCCCCCCCC)O[C@@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)CC([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)/t51?,52?,53?,54?,55-,56-,61-,62-,63-,64-,65-,66-,67-,68+/m1/s1

> <INCHI_KEY>
KVJWZTLXIROHIL-XFXUPMIZSA-N

> <FORMULA>
C68H130N2O23P2

> <MOLECULAR_WEIGHT>
1405.7069

> <EXACT_MASS>
1404.8539615

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
158.549900659458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
14.434802140999997

> <ALOGPS_LOGS>
-5.06

> <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>
400.3700000000001

> <JCHEM_REFRACTIVITY>
358.6450999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
62

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
