Mrv0541 02241220472D          

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M  END
> <DATABASE_ID>
CHEM028509

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)C(NC=O)C(=O)NC1C(C)OC(=O)C2CCCNN2C(=O)C(CC(C)C)NC(=O)C2CCCNN2C(=O)C(NC(=O)C(CC(C)C)NC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H65N9O9/c1-10-23(8)30(39-19-48)34(51)45-31-24(9)56-38(55)28-14-12-16-41-47(28)36(53)26(18-21(4)5)43-33(50)27-13-11-15-40-46(27)37(54)29(22(6)7)44-32(49)25(17-20(2)3)42-35(31)52/h19-31,40-41H,10-18H2,1-9H3,(H,39,48)(H,42,52)(H,43,50)(H,44,49)(H,45,51)

> <INCHI_KEY>
QCUFYOBGGZSFHY-UHFFFAOYSA-N

> <FORMULA>
C38H65N9O9

> <MOLECULAR_WEIGHT>
791.9776

> <EXACT_MASS>
791.490524723

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
85.4027892253642

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-formamido-3-methyl-N-[20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-(propan-2-yl)-21-oxa-1,4,10,11,14,17,27-heptaazatricyclo[21.4.0.0⁶,¹¹]heptacosan-19-yl]pentanamide

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.6866179686666647

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.02445642220833

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.572680311212563

> <JCHEM_PKA_STRONGEST_BASIC>
4.337630830356592

> <JCHEM_POLAR_SURFACE_AREA>
236.47999999999996

> <JCHEM_REFRACTIVITY>
224.8527000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[13-isopropyl-20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-21-oxa-1,4,10,11,14,17,27-heptaazatricyclo[21.4.0.0⁶,¹¹]heptacosan-19-yl]-2-formamido-3-methylpentanamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Conglutinin

> <CAS>
170834-56-7

$$$$