Mrv0541 05061305042D          

 36 37  0  0  0  0            999 V2000
    4.5257   -3.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9208    0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522    0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514   -1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257   -1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3836   -1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6691   -3.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402   -3.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121    3.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979    2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521    2.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379    1.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    3.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    3.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8807    1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1179    0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402   -2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350    3.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    1.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0778    1.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547   -1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0803    2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0532    0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547   -1.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    3.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072    0.8952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402   -0.6284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6691   -2.2784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8812    2.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080   -0.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986   -0.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 15 14  2  0  0  0  0
 17  2  1  0  0  0  0
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 17 16  1  0  0  0  0
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 32 24  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35 28  1  0  0  0  0
 36 21  1  0  0  0  0
 36 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024225

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)C(N(C)C)C(\O)=N\C1C(OC2=CC=C(C=C2)\C=C/N=C(O)\C(CC(C)C)\N=C1\O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44N4O4/c1-9-19(6)24(32(7)8)28(35)31-23-25(18(4)5)36-21-12-10-20(11-13-21)14-15-29-26(33)22(16-17(2)3)30-27(23)34/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)/b15-14-

> <INCHI_KEY>
ULQXKOIGVXLOOC-PFONDFGASA-N

> <FORMULA>
C28H44N4O4

> <MOLECULAR_WEIGHT>
500.6734

> <EXACT_MASS>
500.336255916

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
55.0627260966501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-N-[(5E,8E,10Z)-5,8-dihydroxy-7-(2-methylpropyl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-methylpentimidic acid

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.0492142942098472

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.698249210884647

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8188839401202643

> <JCHEM_PKA_STRONGEST_BASIC>
8.864406779502195

> <JCHEM_POLAR_SURFACE_AREA>
110.24000000000001

> <JCHEM_REFRACTIVITY>
143.3363

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N-[(5E,8E,10Z)-5,8-dihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-methylpentimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Frangulanine

> <CAS>
25350-22-5

$$$$