NP-MRD: Showing NP-Card for n-[30-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-2,4,6,8,10,12,14,16,18-nonahydroxy-26,28-dimethyl-30-oxotriacont-28-en-1-yl]carboximidic acid (NP0221651)

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Record Information

Version

2.0

Created at

2022-09-05 23:17:04 UTC

Updated at

2022-09-05 23:17:04 UTC

NP-MRD ID

NP0221651

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[30-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-2,4,6,8,10,12,14,16,18-nonahydroxy-26,28-dimethyl-30-oxotriacont-28-en-1-yl]carboximidic acid

Description

N-[30-(2-benzyl-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-2,4,6,8,10,12,14,16,18-nonahydroxy-26,28-dimethyl-30-oxotriacont-28-en-1-yl]carboximidic acid belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. N-[30-(2-benzyl-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-2,4,6,8,10,12,14,16,18-nonahydroxy-26,28-dimethyl-30-oxotriacont-28-en-1-yl]carboximidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004191519592D          

 60 61  0  0  0  0            999 V2000
   -1.3588   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -0.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295   -2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -2.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -2.7135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643   -2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -1.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -2.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598   -1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882   -0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905   -1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -3.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -3.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   -3.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -3.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9189   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0623   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0623   -3.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912   -3.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2057   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9202   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9202   -3.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6346   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3491   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3491   -3.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0636   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7780   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7780   -3.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4925   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2070   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2070   -3.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9215   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6359   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6359   -3.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3504   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0649   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0649   -3.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7793   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4938   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4938   -3.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2083   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9228   -4.7760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6372   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3517   -4.7760    0.0000 O   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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
M  END


  Mrv1533004191519592D          

 60 61  0  0  0  0            999 V2000
   -1.3588   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -0.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295   -2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -2.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -2.7135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643   -2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -1.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -2.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598   -1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882   -0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905   -1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -3.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -3.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   -3.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -3.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9189   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0623   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0623   -3.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912   -3.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2057   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9202   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9202   -3.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6346   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3491   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3491   -3.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0636   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7780   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7780   -3.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4925   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2070   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2070   -3.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9215   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6359   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6359   -3.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3504   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0649   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0649   -3.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4938   -3.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2083   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9228   -4.7760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6372   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3517   -4.7760    0.0000 O   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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
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 49 50  1  0  0  0  0
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 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0221651

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)N(C1CC1=CC=CC=C1)C(=O)C=C(C)CC(C)CCCCCCCC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CNC=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H74N2O13/c1-30(16-31(2)17-44(58)47-42(43(60-3)27-45(47)59)18-32-13-9-7-10-14-32)12-8-5-4-6-11-15-33(49)19-34(50)20-35(51)21-36(52)22-37(53)23-38(54)24-39(55)25-40(56)26-41(57)28-46-29-48/h7,9-10,13-14,17,27,29-30,33-42,49-57H,4-6,8,11-12,15-16,18-26,28H2,1-3H3,(H,46,48)

> <INCHI_KEY>
UVJPVNPGPYVSFD-UHFFFAOYSA-N

> <FORMULA>
C45H74N2O13

> <MOLECULAR_WEIGHT>
851.088

> <EXACT_MASS>
850.519090451

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
97.60864136260064

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[30-(2-benzyl-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-2,4,6,8,10,12,14,16,18-nonahydroxy-26,28-dimethyl-30-oxotriacont-28-en-1-yl]formamide

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
-0.2147108899999991

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.191265936340699

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.818661033883439

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7576731141432553

> <JCHEM_POLAR_SURFACE_AREA>
257.78

> <JCHEM_REFRACTIVITY>
230.13040000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[30-(2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl)-2,4,6,8,10,12,14,16,18-nonahydroxy-26,28-dimethyl-30-oxotriacont-28-en-1-yl]formamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
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HETATM    4  C   UNK     0      -0.718  -2.695   0.000  0.00  0.00           C+0
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HETATM    6  O   UNK     0       1.223  -4.636   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -1.488  -5.065   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.733  -4.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.198  -4.636   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.343  -3.605   0.000  0.00  0.00           C+0
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HETATM   19  C   UNK     0      -0.154  -8.915   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.488  -9.685   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.180  -9.685   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.513  -8.915   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.513  -7.375   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.847  -9.685   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.181  -8.915   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.515  -9.685   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.848  -8.915   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.182  -9.685   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.516  -8.915   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.849  -9.685   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.183  -8.915   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.183  -7.375   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.517  -9.685   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.850  -8.915   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.850  -7.375   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      17.184  -9.685   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.518  -8.915   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      18.518  -7.375   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.851  -9.685   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.185  -8.915   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      21.185  -7.375   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      22.519  -9.685   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.852  -8.915   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      23.852  -7.375   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      25.186  -9.685   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.520  -8.915   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      26.520  -7.375   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      27.853  -9.685   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      29.187  -8.915   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      29.187  -7.375   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      30.521  -9.685   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.854  -8.915   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      31.854  -7.375   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      33.188  -9.685   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      34.522  -8.915   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      34.522  -7.375   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      35.855  -9.685   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      37.189  -8.915   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      38.523  -9.685   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      39.857  -8.915   0.000  0.00  0.00           O+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   16                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    7   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

View in JSmol

Synonyms

Value	Source
N-[30-(2-Benzyl-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-2,4,6,8,10,12,14,16,18-nonahydroxy-26,28-dimethyl-30-oxotriacont-28-en-1-yl]carboximidate	Generator

Chemical Formula

C₄₅H₇₄N₂O₁₃

Average Mass

851.0880 Da

Monoisotopic Mass

850.51909 Da

IUPAC Name

N-[30-(2-benzyl-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-2,4,6,8,10,12,14,16,18-nonahydroxy-26,28-dimethyl-30-oxotriacont-28-en-1-yl]formamide

Traditional Name

N-[30-(2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl)-2,4,6,8,10,12,14,16,18-nonahydroxy-26,28-dimethyl-30-oxotriacont-28-en-1-yl]formamide

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)N(C1CC1=CC=CC=C1)C(=O)C=C(C)CC(C)CCCCCCCC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CNC=O

InChI Identifier

InChI=1S/C45H74N2O13/c1-30(16-31(2)17-44(58)47-42(43(60-3)27-45(47)59)18-32-13-9-7-10-14-32)12-8-5-4-6-11-15-33(49)19-34(50)20-35(51)21-36(52)22-37(53)23-38(54)24-39(55)25-40(56)26-41(57)28-46-29-48/h7,9-10,13-14,17,27,29-30,33-42,49-57H,4-6,8,11-12,15-16,18-26,28H2,1-3H3,(H,46,48)

InChI Key

UVJPVNPGPYVSFD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Dicarboximide
Pyrroline
Vinylogous ester
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Polyol
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	1.57	ALOGPS
logP	-0.21	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.82	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	257.78 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	230.13 m³·mol⁻¹	ChemAxon
Polarizability	97.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

72764956

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[30-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-2,4,6,8,10,12,14,16,18-nonahydroxy-26,28-dimethyl-30-oxotriacont-28-en-1-yl]carboximidic acid (NP0221651)

MOL for NP0221651 (n-[30-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-2,4,6,8,10,12,14,16,18-nonahydroxy-26,28-dimethyl-30-oxotriacont-28-en-1-yl]carboximidic acid)

3D MOL for NP0221651 (n-[30-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-2,4,6,8,10,12,14,16,18-nonahydroxy-26,28-dimethyl-30-oxotriacont-28-en-1-yl]carboximidic acid)

3D SDF for NP0221651 (n-[30-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-2,4,6,8,10,12,14,16,18-nonahydroxy-26,28-dimethyl-30-oxotriacont-28-en-1-yl]carboximidic acid)

3D-SDF for NP0221651 (n-[30-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-2,4,6,8,10,12,14,16,18-nonahydroxy-26,28-dimethyl-30-oxotriacont-28-en-1-yl]carboximidic acid)

PDB for NP0221651 (n-[30-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-2,4,6,8,10,12,14,16,18-nonahydroxy-26,28-dimethyl-30-oxotriacont-28-en-1-yl]carboximidic acid)

3D PDB for NP0221651 (n-[30-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-2,4,6,8,10,12,14,16,18-nonahydroxy-26,28-dimethyl-30-oxotriacont-28-en-1-yl]carboximidic acid)

SMILES for NP0221651 (n-[30-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-2,4,6,8,10,12,14,16,18-nonahydroxy-26,28-dimethyl-30-oxotriacont-28-en-1-yl]carboximidic acid)

INCHI for NP0221651 (n-[30-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-2,4,6,8,10,12,14,16,18-nonahydroxy-26,28-dimethyl-30-oxotriacont-28-en-1-yl]carboximidic acid)

Structure for NP0221651 (n-[30-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-2,4,6,8,10,12,14,16,18-nonahydroxy-26,28-dimethyl-30-oxotriacont-28-en-1-yl]carboximidic acid)

3D Structure for NP0221651 (n-[30-(2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl)-2,4,6,8,10,12,14,16,18-nonahydroxy-26,28-dimethyl-30-oxotriacont-28-en-1-yl]carboximidic acid)