Mrv0541 02241210412D          

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M  END
> <DATABASE_ID>
CHEM031607

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCOC(=O)CC(O)=O)C(C)=C(N1)C=O)=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C37H40N4O11/c1-6-19-15(2)23(41-36(19)49)11-22-17(4)21(7-8-27(43)44)33(39-22)31-32(37(50)51)35(48)30-18(5)24(40-34(30)31)12-25-20(16(3)26(14-42)38-25)9-10-52-29(47)13-28(45)46/h6,14,23,31-32,38-40H,1,7-13H2,2-5H3,(H,41,49)(H,43,44)(H,45,46)(H,50,51)

> <INCHI_KEY>
GVQYIMKPSDOTAH-UHFFFAOYSA-N

> <FORMULA>
C37H40N4O11

> <MOLECULAR_WEIGHT>
716.7337

> <EXACT_MASS>
716.269358142

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
75.03668753983011

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-{2-[(2-carboxyacetyl)oxy]ethyl}-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.6809146299999997

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.010598708693785

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5111296539601886

> <JCHEM_PKA_STRONGEST_BASIC>
1.690515388225194

> <JCHEM_POLAR_SURFACE_AREA>
248.80999999999995

> <JCHEM_REFRACTIVITY>
188.59050000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-{2-[(2-carboxyacetyl)oxy]ethyl}-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-1H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bn-NCC-1

> <CAS>
152571-56-7

$$$$