
  Mrv0541 02241222012D          

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M  END
> <DATABASE_ID>
M2MDB001963

> <DATABASE_NAME>
M2MDB

> <SMILES>
C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=N\C1=C/C1=C(CC(O)=O)C(CCC(O)=O)=C(CC3=C(CCC(O)=O)C(CC(O)=O)=C(CC4=C(CCC(O)=O)C(CC(O)=O)=C(C2)N4)N3)N1

> <INCHI_IDENTIFIER>
InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b32-16-/t24-,41+/m1/s1

> <INCHI_KEY>
CJLVUWULFKHGFB-NZCAJUPMSA-N

> <FORMULA>
C41H46N4O16

> <MOLECULAR_WEIGHT>
850.8211

> <EXACT_MASS>
850.290881444

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
85.29404408948

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4S,5S)-10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),3(24),6,8,10,13,15,18-octaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
1.5674665769999998

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
3.54907401394642

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1769468444117646

> <JCHEM_POLAR_SURFACE_AREA>
358.12999999999994

> <JCHEM_REFRACTIVITY>
211.01020000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4S,5S)-10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),3(24),6,8,10,13,15,18-octaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
