Mrv0541 05061307142D          

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M  END
> <DATABASE_ID>
CHEM027791

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CCC(O)=O)NC(=O)C2CCCN2C(=O)CNC(=O)C(CC2=CC=C(O)C=C2)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H49N7O10/c1-20(2)30-34(51)39-24(18-21-9-11-22(44)12-10-21)31(48)37-19-28(45)41-15-3-6-25(41)32(49)38-23(13-14-29(46)47)35(52)43-17-5-8-27(43)36(53)42-16-4-7-26(42)33(50)40-30/h9-12,20,23-27,30,44H,3-8,13-19H2,1-2H3,(H,37,48)(H,38,49)(H,39,51)(H,40,50)(H,46,47)

> <INCHI_KEY>
HUBKEBDFQLHLMX-UHFFFAOYSA-N

> <FORMULA>
C36H49N7O10

> <MOLECULAR_WEIGHT>
739.8152

> <EXACT_MASS>
739.354090823

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
75.10883347031609

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{21-[(4-hydroxyphenyl)methyl]-2,8,11,17,20,23,26-heptaoxo-24-(propan-2-yl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triacontan-9-yl}propanoic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-1.6192949283333342

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.500745420677472

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.014366489535297

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2017524879526076

> <JCHEM_POLAR_SURFACE_AREA>
234.85999999999999

> <JCHEM_REFRACTIVITY>
186.0411

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{21-[(4-hydroxyphenyl)methyl]-24-isopropyl-2,8,11,17,20,23,26-heptaoxo-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triacontan-9-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glabrin D

$$$$