Mrv0541 05061310362D          

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M  END
> <DATABASE_ID>
CHEM032065

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C1=CC(O)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-42-38(40)32-30-35-29-31-37(41-2)36(39)34-35/h29-32,34,39H,3-28,33H2,1-2H3/b32-30+

> <INCHI_KEY>
XEOWPOLWKNHXGL-NHQGMKOOSA-N

> <FORMULA>
C38H66O4

> <MOLECULAR_WEIGHT>
586.9282

> <EXACT_MASS>
586.4961106

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
79.3544334780008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octacosyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
10.78

> <JCHEM_LOGP>
14.047624036666667

> <ALOGPS_LOGS>
-7.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.822960289356015

> <JCHEM_PKA_STRONGEST_BASIC>
-4.884583733706953

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
180.5707

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octacosyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Erythrinasinate A

> <CAS>
102607-46-5

$$$$