NP-MRD: Showing NP-Card for 4-methoxy-5-methyl-1-[8,8,9,9-tetrachloro-3-(c-hydroxycarbonimidoyloxy)-2-methyldecanoyl]-5h-pyrrol-2-one (NP0273619)

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Record Information

Version

1.0

Created at

2022-09-08 20:43:29 UTC

Updated at

2022-09-08 20:43:29 UTC

NP-MRD ID

NP0273619

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-methoxy-5-methyl-1-[8,8,9,9-tetrachloro-3-(c-hydroxycarbonimidoyloxy)-2-methyldecanoyl]-5h-pyrrol-2-one

Description

4-Methoxy-5-methyl-1-[8,8,9,9-tetrachloro-3-(C-hydroxycarbonimidoyloxy)-2-methyldecanoyl]-2,5-dihydro-1H-pyrrol-2-one belongs to the class of organic compounds known as n-substituted carboxylic acid imides. N-substituted carboxylic acid imides are compounds comprising an N-substituted carboxylic acid imide group, with the general structure R1N(C(R2)=O)C(R3)=O (R2,R3=H, alkyl, aryl; R1=Anything but H). 4-Methoxy-5-methyl-1-[8,8,9,9-tetrachloro-3-(C-hydroxycarbonimidoyloxy)-2-methyldecanoyl]-2,5-dihydro-1H-pyrrol-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507402D          

 29 29  0  0  0  0            999 V2000
    2.4362   -1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868    0.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618    0.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223    1.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    1.3600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418    0.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    2.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    2.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    5.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    5.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711    7.0245    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    5.5955    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980    6.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    7.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    7.4370    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105    6.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    3.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    5.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    5.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END

     RDKit          3D

 55 55  0  0  0  0  0  0  0  0999 V2000
    7.9863    0.3584    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7906   -0.2253    0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922    0.1562    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    0.5719    2.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876    0.8484    2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    1.2647    3.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    0.5730    1.1903 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074    0.7209    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    1.1274    1.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    0.4023   -0.3031 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8538    1.3177   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    0.3737   -0.2860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7676   -0.6113    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -0.7111    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610   -1.2044   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4420   -1.3572   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709   -0.1771   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9539    0.5848    1.4063 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096    1.0523   -1.4458 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7662   -0.5520   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9392   -1.5964    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7358    0.8566    0.3254 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2942   -1.1637   -1.7034 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    0.4205   -1.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560    1.5674   -2.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722    1.5733   -3.4256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    2.5624   -1.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064    0.1284    0.2752 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1087   -1.2500   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9275    1.4558    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0779    0.1344    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8792   -0.0264    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836    0.6760    2.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832   -0.6553   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    1.7228   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    2.2300   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821    0.8105   -2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658    1.4068    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231   -1.6308    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513   -0.4810    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318    0.3329    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022   -1.3290    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -2.2562   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759   -0.5823   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6501   -2.1673    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710   -1.7816   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9643   -1.4811    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2263   -1.4318    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8936   -2.6303    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480    0.7378   -3.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    2.4672   -3.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567    0.8425   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -1.7859   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113   -1.8669    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873   -1.2749   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7 28  1  0
 28 29  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 12 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 28  3  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
 28 52  1  6
 29 53  1  0
 29 54  1  0
 29 55  1  0
 10 34  1  6
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  1
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 26 50  1  0
 26 51  1  0
M  END


  Mrv1533004241507402D          

 29 29  0  0  0  0            999 V2000
    2.4362   -1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868    0.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618    0.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223    1.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    1.3600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418    0.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    2.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    2.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    5.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    5.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711    7.0245    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    5.5955    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980    6.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    7.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    7.4370    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105    6.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    3.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    5.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    5.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0273619

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)N(C1C)C(=O)C(C)C(CCCCC(Cl)(Cl)C(C)(Cl)Cl)OC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26Cl4N2O5/c1-10(15(26)24-11(2)13(28-4)9-14(24)25)12(29-16(23)27)7-5-6-8-18(21,22)17(3,19)20/h9-12H,5-8H2,1-4H3,(H2,23,27)

> <INCHI_KEY>
RYDJXLMYSWZJPD-UHFFFAOYSA-N

> <FORMULA>
C18H26Cl4N2O5

> <MOLECULAR_WEIGHT>
492.22

> <EXACT_MASS>
490.0595827

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
47.017916742341754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,8,9,9-tetrachloro-1-(3-methoxy-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-1-oxodecan-3-yl carbamate

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.937891570999999

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.238779930971166

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.710934275781437

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0797276792783155

> <JCHEM_POLAR_SURFACE_AREA>
98.92999999999999

> <JCHEM_REFRACTIVITY>
115.0465

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,8,9,9-tetrachloro-1-(3-methoxy-2-methyl-5-oxo-2H-pyrrol-1-yl)-2-methyl-1-oxodecan-3-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       4.548  -2.484   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.174  -1.077   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.269   0.169   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.729   0.169   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.253   1.633   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.788   2.109   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       3.499   2.539   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.745   1.633   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.209   2.109   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.499   4.079   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.832   4.849   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.165   4.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.831   4.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.165   6.389   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.831   7.159   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.831   8.699   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.502   9.469   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.502  11.009   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.836  11.779   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      -1.066  13.112   0.000  0.00  0.00          Cl+0
HETATM   21 Cl   UNK     0      -2.606  10.445   0.000  0.00  0.00          Cl+0
HETATM   22  C   UNK     0      -3.170  12.549   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.503  13.319   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      -2.400  13.882   0.000  0.00  0.00          Cl+0
HETATM   25 Cl   UNK     0      -3.940  11.215   0.000  0.00  0.00          Cl+0
HETATM   26  O   UNK     0       3.499   7.159   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.499   8.699   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.165   9.469   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       4.832   9.469   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   14   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₆Cl₄N₂O₅

Average Mass

492.2200 Da

Monoisotopic Mass

490.05958 Da

IUPAC Name

8,8,9,9-tetrachloro-1-(3-methoxy-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-1-oxodecan-3-yl carbamate

Traditional Name

8,8,9,9-tetrachloro-1-(3-methoxy-2-methyl-5-oxo-2H-pyrrol-1-yl)-2-methyl-1-oxodecan-3-yl carbamate

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)N(C1C)C(=O)C(C)C(CCCCC(Cl)(Cl)C(C)(Cl)Cl)OC(N)=O

InChI Identifier

InChI=1S/C18H26Cl4N2O5/c1-10(15(26)24-11(2)13(28-4)9-14(24)25)12(29-16(23)27)7-5-6-8-18(21,22)17(3,19)20/h9-12H,5-8H2,1-4H3,(H2,23,27)

InChI Key

RYDJXLMYSWZJPD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-substituted carboxylic acid imides. N-substituted carboxylic acid imides are compounds comprising an N-substituted carboxylic acid imide group, with the general structure R1N(C(R2)=O)C(R3)=O (R2,R3=H, alkyl, aryl; R1=Anything but H).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

N-substituted carboxylic acid imides

Alternative Parents

Substituents

Carboxylic acid imide, n-substituted
Dicarboximide
Pyrroline
Vinylogous ester
Carboximidic acid derivative
Organoheterocyclic compound
Azacycle
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Imine
Organic nitrogen compound
Carbonyl group
Alkyl chloride
Alkyl halide
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.9	ALOGPS
logP	3.94	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	9.71	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	98.93 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	115.05 m³·mol⁻¹	ChemAxon
Polarizability	47.02 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-methoxy-5-methyl-1-[8,8,9,9-tetrachloro-3-(c-hydroxycarbonimidoyloxy)-2-methyldecanoyl]-5h-pyrrol-2-one (NP0273619)

MOL for NP0273619 (4-methoxy-5-methyl-1-[8,8,9,9-tetrachloro-3-(c-hydroxycarbonimidoyloxy)-2-methyldecanoyl]-5h-pyrrol-2-one)

3D MOL for NP0273619 (4-methoxy-5-methyl-1-[8,8,9,9-tetrachloro-3-(c-hydroxycarbonimidoyloxy)-2-methyldecanoyl]-5h-pyrrol-2-one)

3D SDF for NP0273619 (4-methoxy-5-methyl-1-[8,8,9,9-tetrachloro-3-(c-hydroxycarbonimidoyloxy)-2-methyldecanoyl]-5h-pyrrol-2-one)

3D-SDF for NP0273619 (4-methoxy-5-methyl-1-[8,8,9,9-tetrachloro-3-(c-hydroxycarbonimidoyloxy)-2-methyldecanoyl]-5h-pyrrol-2-one)

PDB for NP0273619 (4-methoxy-5-methyl-1-[8,8,9,9-tetrachloro-3-(c-hydroxycarbonimidoyloxy)-2-methyldecanoyl]-5h-pyrrol-2-one)

3D PDB for NP0273619 (4-methoxy-5-methyl-1-[8,8,9,9-tetrachloro-3-(c-hydroxycarbonimidoyloxy)-2-methyldecanoyl]-5h-pyrrol-2-one)

SMILES for NP0273619 (4-methoxy-5-methyl-1-[8,8,9,9-tetrachloro-3-(c-hydroxycarbonimidoyloxy)-2-methyldecanoyl]-5h-pyrrol-2-one)

INCHI for NP0273619 (4-methoxy-5-methyl-1-[8,8,9,9-tetrachloro-3-(c-hydroxycarbonimidoyloxy)-2-methyldecanoyl]-5h-pyrrol-2-one)

Structure for NP0273619 (4-methoxy-5-methyl-1-[8,8,9,9-tetrachloro-3-(c-hydroxycarbonimidoyloxy)-2-methyldecanoyl]-5h-pyrrol-2-one)

3D Structure for NP0273619 (4-methoxy-5-methyl-1-[8,8,9,9-tetrachloro-3-(c-hydroxycarbonimidoyloxy)-2-methyldecanoyl]-5h-pyrrol-2-one)