Mrv0541 02241209332D          

 49 49  0  0  0  0            999 V2000
    4.6472    2.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472    1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9326   -0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    2.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312    3.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    2.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754    2.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3538    2.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028646

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H75NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,33-35,37-40,42-43,45-47H,3-18,20,22-26,28,30-32H2,1-2H3,(H,41,44)/b21-19+,29-27+

> <INCHI_KEY>
VCLOTRNDBUPTQD-ZNPGVSGMSA-N

> <FORMULA>
C40H75NO8

> <MOLECULAR_WEIGHT>
698.0254

> <EXACT_MASS>
697.549268381

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
88.05100820305685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(4E,8E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]hexadecanamide

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
8.732597841333334

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.009940458361278

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.18000482595672

> <JCHEM_PKA_STRONGEST_BASIC>
0.019398338937516746

> <JCHEM_POLAR_SURFACE_AREA>
148.70999999999998

> <JCHEM_REFRACTIVITY>
199.30560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4E,8E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]hexadecanamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-[(4E,8Z)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide 1-glucoside

> <CAS>
127842-89-1

$$$$