Mrv0541 02241208282D          

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M  END
> <DATABASE_ID>
CHEM027676

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C/C2=CC(OC)=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H35N3O6/c1-35-24-18-20(6-10-22(24)31)8-12-26(33)29-16-4-3-14-28-15-5-17-30-27(34)13-9-21-7-11-23(32)25(19-21)36-2/h6-13,18-19,28,31-32H,3-5,14-17H2,1-2H3,(H,29,33)(H,30,34)/b12-8+,13-9-

> <INCHI_KEY>
IGHVUFYLAJSILE-UQXQTEIVSA-N

> <FORMULA>
C27H35N3O6

> <MOLECULAR_WEIGHT>
497.5833

> <EXACT_MASS>
497.252585867

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
55.97884018920101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[3-({4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butyl}amino)propyl]prop-2-enamide

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
1.2821348482436965

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.983083103768038

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.48907084573709

> <JCHEM_PKA_STRONGEST_BASIC>
10.486572968866538

> <JCHEM_POLAR_SURFACE_AREA>
129.15

> <JCHEM_REFRACTIVITY>
141.5766

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[3-({4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butyl}amino)propyl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
N1,N10-Diferuloylspermidine

> <CAS>
70185-61-4

$$$$