Mrv1533004171520092D          

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    6.3934   -5.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028079

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC1NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(C)NC(=O)CNC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(NC(=O)C(NC1=O)C(C)O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54N8O11/c1-17(2)14-24-32(51)42-29(21(6)46)35(54)43-28(20(5)45)34(53)41-25(15-22-9-11-23(47)12-10-22)31(50)37-16-27(48)38-19(4)36(55)44-13-7-8-26(44)33(52)39-18(3)30(49)40-24/h9-12,17-21,24-26,28-29,45-47H,7-8,13-16H2,1-6H3,(H,37,50)(H,38,48)(H,39,52)(H,40,49)(H,41,53)(H,42,51)(H,43,54)

> <INCHI_KEY>
XLTMDOFLUKZVOQ-UHFFFAOYSA-N

> <FORMULA>
C36H54N8O11

> <MOLECULAR_WEIGHT>
774.873

> <EXACT_MASS>
774.391204591

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
78.78455354008966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,12-bis(1-hydroxyethyl)-15-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-6-(2-methylpropyl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-3.2420493249999995

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.376349238448864

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.496718321176381

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586743317

> <JCHEM_POLAR_SURFACE_AREA>
284.7

> <JCHEM_REFRACTIVITY>
193.77290000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,12-bis(1-hydroxyethyl)-15-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-6-(2-methylpropyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyclosquamosin F

$$$$