Mrv0541 09121202372D          

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    3.8399   -1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071   -2.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3486   -4.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034133

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)C1NC(=O)C(NC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C)N(C)C1=O)C(O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H67N7O8/c1-16-22(8)28-37(52)43(14)25(11)35(50)44(15)27(18-20(4)5)32(47)38-26(17-19(2)3)36(51)42(13)24(10)34(49)41(12)23(9)31(46)40-29(33(48)39-28)30(45)21(6)7/h19-30,45H,16-18H2,1-15H3,(H,38,47)(H,39,48)(H,40,46)

> <INCHI_KEY>
ZMFVAIFXJWEOMH-UHFFFAOYSA-N

> <FORMULA>
C37H67N7O8

> <MOLECULAR_WEIGHT>
737.97

> <EXACT_MASS>
737.505112155

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
81.5053017259822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
1.2365157596666672

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.296241587031794

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.81086417534682

> <JCHEM_PKA_STRONGEST_BASIC>
-2.803079480984418

> <JCHEM_POLAR_SURFACE_AREA>
188.76999999999998

> <JCHEM_REFRACTIVITY>
196.57050000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.87e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ternatin heptapeptide

> <CAS>
148619-41-4

$$$$