Mrv0541 02241209572D          

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M  END
> <DATABASE_ID>
CHEM029373

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H89NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-43,46-49H,3-39H2,1-2H3,(H,45,50)

> <INCHI_KEY>
XNLFLZXNXQVPII-UHFFFAOYSA-N

> <FORMULA>
C44H89NO5

> <MOLECULAR_WEIGHT>
712.1812

> <EXACT_MASS>
711.674074963

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
96.70680309891421

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)hexacosanamide

> <ALOGPS_LOGP>
9.61

> <JCHEM_LOGP>
13.57108646266667

> <ALOGPS_LOGS>
-7.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.42438895494546

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.696305495085273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7917255790393964

> <JCHEM_POLAR_SURFACE_AREA>
110.02

> <JCHEM_REFRACTIVITY>
213.6768

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)hexacosanamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol

$$$$