Mrv0541 05061305182D          

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M  END
> <DATABASE_ID>
CHEM024525

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)C1NC(=O)C(CC2=COC=C2)N(C)C(=O)C(C)N(C)C(=O)C(CC(C)C)NC(=O)C(CC2=COC=C2)N(C)C(=O)C(NC(=O)C(NC1=O)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H65N7O9/c1-13-26(8)35-39(53)44-33(24(4)5)38(52)45-34(25(6)7)42(56)49(12)31(19-28-14-16-57-21-28)36(50)43-30(18-23(2)3)41(55)47(10)27(9)40(54)48(11)32(37(51)46-35)20-29-15-17-58-22-29/h14-17,21-27,30-35H,13,18-20H2,1-12H3,(H,43,50)(H,44,53)(H,45,52)(H,46,51)

> <INCHI_KEY>
MHYASXKHPXOUMD-UHFFFAOYSA-N

> <FORMULA>
C42H65N7O9

> <MOLECULAR_WEIGHT>
812.007

> <EXACT_MASS>
811.484376713

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
86.04569815219192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-(butan-2-yl)-9,21-bis(furan-3-ylmethyl)-1,3,4,10-tetramethyl-6-(2-methylpropyl)-12,15-bis(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.8697034770000007

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.035675956157117

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.541078553938899

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5515782704974592

> <JCHEM_POLAR_SURFACE_AREA>
203.61

> <JCHEM_REFRACTIVITY>
215.29810000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,21-bis(furan-3-ylmethyl)-12,15-diisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-18-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Rhizonin A

> <CAS>
85803-92-5

$$$$