Mrv0541 02241210392D          

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M  END
> <DATABASE_ID>
FDB019626

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CC=C(\C=C\C(=O)NCCCN(CCCCN(CCCNC(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C46H50N4O8/c51-39-17-5-35(6-18-39)13-25-43(55)47-29-3-33-49(45(57)27-15-37-9-21-41(53)22-10-37)31-1-2-32-50(46(58)28-16-38-11-23-42(54)24-12-38)34-4-30-48-44(56)26-14-36-7-19-40(52)20-8-36/h5-28,51-54H,1-4,29-34H2,(H,47,55)(H,48,56)/b25-13+,26-14+,27-15+,28-16+

> <INCHI_KEY>
KKJYIHSXTUGJLP-BRJCPHQQSA-N

> <FORMULA>
C46H50N4O8

> <MOLECULAR_WEIGHT>
786.9112

> <EXACT_MASS>
786.362864596

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
88.64702564928257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
5.627036750666666

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.243729900552092

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.817761234871158

> <JCHEM_PKA_STRONGEST_BASIC>
2.61403376632146

> <JCHEM_POLAR_SURFACE_AREA>
179.73999999999998

> <JCHEM_REFRACTIVITY>
230.16599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019626

> <GENERIC_NAME>
N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine

$$$$