Mrv0541 05061304442D          

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M  END
> <DATABASE_ID>
CHEM023068

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(\N=C(/O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(C=C3)\C=C/N=C(O)\C(CC3=CC=CC=C3)\N=C(O)/C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H41N5O5/c1-20(2)27(35-29(38)21(3)36(4)5)32(41)37-18-16-26-28(37)31(40)34-25(19-23-9-7-6-8-10-23)30(39)33-17-15-22-11-13-24(42-26)14-12-22/h6-15,17,20-21,25-28H,16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b17-15-

> <INCHI_KEY>
OGCOHPMZUTVUAD-ICFOKQHNSA-N

> <FORMULA>
C32H41N5O5

> <MOLECULAR_WEIGHT>
575.6984

> <EXACT_MASS>
575.310769447

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
61.108251872818734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-N-{1-[(8E,11E,13Z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(dimethylamino)propimidic acid

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.063380553877552

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.4679760746280905

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.07187069048176298

> <JCHEM_PKA_STRONGEST_BASIC>
8.05479528374954

> <JCHEM_POLAR_SURFACE_AREA>
130.55

> <JCHEM_REFRACTIVITY>
161.02700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N-{1-[(8E,11E,13Z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(dimethylamino)propimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mauritine A

> <CAS>
38478-72-7

$$$$