NP-MRD: Showing NP-Card for Orfamide N (NP0333636)

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Record Information

Version

2.0

Created at

2024-07-31 19:03:53 UTC

Updated at

2025-12-20 03:41:05 UTC

NP-MRD ID

NP0333636

Natural Product DOI

https://doi.org/10.57994/3115

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Orfamide N

Description

Based on a literature review very few articles have been published on Orfamide N.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04142321372D          

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M  END


  Mrv2104 04142321372D          

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   -9.3873    5.7245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8100    6.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0316    7.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8306    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4542    7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1657    4.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3667    4.7245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1450    3.9298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5676    4.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7893    5.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3460    3.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1243    2.9298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3253    2.7244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7479    3.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9489    3.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696    4.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1037    1.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3046    1.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0830    0.9297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2797    0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6810    1.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7686    4.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7431    4.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5628    5.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4752    2.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5007    2.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4258   -0.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2646   -1.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -1.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
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 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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 11 28  2  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  8 33  2  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 39 38  1  6  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  6  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 53 52  1  6  0  0  0
 53 54  1  1  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 58 57  1  1  0  0  0
 58 59  1  6  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 58 63  1  0  0  0  0
 63 64  1  0  0  0  0
 65 64  1  0  0  0  0
 65 66  1  1  0  0  0
 66 67  1  0  0  0  0
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 65 70  1  0  0  0  0
 70 71  1  0  0  0  0
 72 71  1  6  0  0  0
 72 73  1  1  0  0  0
 73 74  1  0  0  0  0
 72 75  1  0  0  0  0
 75 76  1  0  0  0  0
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 77 78  1  1  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 77 81  1  0  0  0  0
 81 82  1  0  0  0  0
 83 82  1  0  0  0  0
 36 83  1  0  0  0  0
 83 84  1  6  0  0  0
 81 85  2  0  0  0  0
 75 86  2  0  0  0  0
 70 87  2  0  0  0  0
 63 88  2  0  0  0  0
 56 89  2  0  0  0  0
 51 90  2  0  0  0  0
 44 91  2  0  0  0  0
 37 92  2  0  0  0  0
 34 93  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333636

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C=C/CCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC1=O)[C@@H](C)CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C66H116N10O17/c1-15-17-18-19-20-21-22-23-24-25-26-27-44(79)34-52(80)67-46(30-37(3)4)58(84)68-45(28-29-53(81)82)57(83)76-56-43(14)93-66(92)54(41(11)12)74-63(89)51(36-78)73-60(86)48(32-39(7)8)69-59(85)47(31-38(5)6)70-62(88)50(35-77)72-61(87)49(33-40(9)10)71-64(90)55(42(13)16-2)75-65(56)91/h21-22,37-51,54-56,77-79H,15-20,23-36H2,1-14H3,(H,67,80)(H,68,84)(H,69,85)(H,70,88)(H,71,90)(H,72,87)(H,73,86)(H,74,89)(H,75,91)(H,76,83)(H,81,82)/b22-21-/t42-,43+,44+,45+,46-,47?,48-,49+,50?,51?,54-,55?,56?/m0/s1

> <INCHI_KEY>
OEJGTRWMWYDPQN-DFKDJECSSA-N

> <FORMULA>
C66H116N10O17

> <MOLECULAR_WEIGHT>
1321.707

> <EXACT_MASS>
1320.851992315

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
209

> <JCHEM_AVERAGE_POLARIZABILITY>
144.78157695019115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-{[(3S,6R,9S,12S,15R,18R,21R,24R,25R)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-4-[(2S)-2-[(3R,9Z)-3-hydroxyhexadec-9-enamido]-4-methylpentanamido]butanoic acid

> <JCHEM_LOGP>
4.121825358000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.235799130353692

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9006051269618527

> <JCHEM_POLAR_SURFACE_AREA>
415.2899999999999

> <JCHEM_REFRACTIVITY>
346.3244000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(3S,6R,9S,12S,15R,18R,21R,24R,25R)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-3-isopropyl-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-4-[(2S)-2-[(3R,9Z)-3-hydroxyhexadec-9-enamido]-4-methylpentanamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-APR-23         0                                  
HETATM    1  O   UNK     0      -2.261  -2.133   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.687  -1.552   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.896  -0.026   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.903  -2.496   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.336  -1.262   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.552  -2.206   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -7.342  -3.732   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -5.916  -4.313   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.700  -3.369   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.274  -3.950   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.057  -3.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.631  -3.586   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.585  -2.642   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.375  -1.116   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.011  -3.223   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.228  -2.279   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.654  -2.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.870  -1.915   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.296  -2.496   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.513  -1.552   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.939  -2.133   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.148  -3.659   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.575  -4.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.791  -3.295   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.217  -3.876   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.433  -2.932   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.860  -3.513   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.274  -0.826   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.910  -1.843   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.693  -0.898   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.903   0.627   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.267  -1.480   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.706  -5.839   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.978  -1.625   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -9.188  -0.100   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0     -10.614   0.482   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.679  -1.057   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0     -12.163  -1.471   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0     -13.014  -0.188   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.934  -1.423   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.324  -2.837   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.243  -4.073   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -15.463  -1.245   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -14.627   0.302   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0     -15.041   1.786   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0     -16.532   2.169   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -17.610   1.069   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -19.101   1.452   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -20.179   0.352   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -19.515   2.936   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -16.946   3.652   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0     -18.437   4.036   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0     -18.851   5.519   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -19.929   4.419   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -20.466   2.976   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -20.343   5.902   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0     -20.756   7.386   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0     -19.679   8.486   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -21.170   8.869   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -22.248   7.769   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -21.834   6.286   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -23.739   8.153   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -20.092   9.969   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0     -19.015  11.069   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0     -17.523  10.686   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -16.445  11.786   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -16.859  13.269   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -18.351  13.653   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -15.781  14.369   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -17.109   9.202   0.000  0.00  0.00           C+0
HETATM   71  N   UNK     0     -15.618   8.819   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0     -15.204   7.336   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -14.126   8.436   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0     -14.540   9.919   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0     -13.712   6.952   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0     -13.299   5.469   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0     -11.807   5.086   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -10.729   6.186   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -9.238   5.802   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -11.143   7.669   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -11.393   3.602   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -9.902   3.219   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      -9.488   1.735   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -7.989   1.385   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0     -12.471   2.502   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0     -12.635   8.052   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0     -18.187   8.102   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0     -21.584  10.353   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0     -21.420   4.802   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0     -15.868   4.752   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0     -15.728  -0.774   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      -9.827  -2.340   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      -9.843  -2.899   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   33                                                  
CONECT    9    8   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   11                                                            
CONECT   29    9   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    8                                                            
CONECT   34    6   35   93                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   83                                                  
CONECT   37   36   38   92                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40                                                            
CONECT   44   39   45   91                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46   52   90                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   53   57   89                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   58   64   88                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   65   71   87                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   75                                                  
CONECT   73   72   74                                                       
CONECT   74   73                                                            
CONECT   75   72   76   86                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78   81                                                  
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   77   82   85                                                  
CONECT   82   81   83                                                       
CONECT   83   82   36   84                                                  
CONECT   84   83                                                            
CONECT   85   81                                                            
CONECT   86   75                                                            
CONECT   87   70                                                            
CONECT   88   63                                                            
CONECT   89   56                                                            
CONECT   90   51                                                            
CONECT   91   44                                                            
CONECT   92   37                                                            
CONECT   93   34                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  186    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₆H₁₁₆N₁₀O₁₇

Average Mass

1321.7070 Da

Monoisotopic Mass

1320.85199 Da

IUPAC Name

(4R)-4-{[(3S,6R,9S,12S,15R,18R,21R,24R,25R)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-4-[(2S)-2-[(3R,9Z)-3-hydroxyhexadec-9-enamido]-4-methylpentanamido]butanoic acid

Traditional Name

(4R)-4-{[(3S,6R,9S,12S,15R,18R,21R,24R,25R)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-3-isopropyl-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-4-[(2S)-2-[(3R,9Z)-3-hydroxyhexadec-9-enamido]-4-methylpentanamido]butanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C/CCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC1=O)[C@@H](C)CC)C(C)C

InChI Identifier

InChI=1S/C66H116N10O17/c1-15-17-18-19-20-21-22-23-24-25-26-27-44(79)34-52(80)67-46(30-37(3)4)58(84)68-45(28-29-53(81)82)57(83)76-56-43(14)93-66(92)54(41(11)12)74-63(89)51(36-78)73-60(86)48(32-39(7)8)69-59(85)47(31-38(5)6)70-62(88)50(35-77)72-61(87)49(33-40(9)10)71-64(90)55(42(13)16-2)75-65(56)91/h21-22,37-51,54-56,77-79H,15-20,23-36H2,1-14H3,(H,67,80)(H,68,84)(H,69,85)(H,70,88)(H,71,90)(H,72,87)(H,73,86)(H,74,89)(H,75,91)(H,76,83)(H,81,82)/b22-21-/t42-,43+,44+,45+,46-,47?,48-,49+,50?,51?,54-,55?,56?/m0/s1

InChI Key

OEJGTRWMWYDPQN-DFKDJECSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	jinyiyt2@uic.edu	University of Illinois at Chicago	Jin Yi Tan	2024-07-31	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	jinyiyt2@uic.edu	University of Illinois at Chicago	Jin Yi Tan	2024-07-31	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	jinyiyt2@uic.edu	University of Illinois at Chicago	Jin Yi Tan	2024-07-31	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	jinyiyt2@uic.edu	University of Illinois at Chicago	Jin Yi Tan	2024-07-31	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	jinyiyt2@uic.edu	University of Illinois at Chicago	Jin Yi Tan	2024-07-31	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	jinyiyt2@uic.edu	University of Illinois at Chicago	Jin Yi Tan	2024-07-31	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	jinyiyt2@uic.edu	University of Illinois at Chicago	Jin Yi Tan	2024-07-31	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.15301516, CD₃OD, simulated)	jinyiyt2@uic.edu	University of Illinois at Chicago	Jin Yi Tan	2024-07-31	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Pseudomonas Idahonensis		Not Available

Chemical Taxonomy

Classification

Not classified

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	4.12	ChemAxon
pKa (Strongest Acidic)	3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	415.29 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	346.32 m³·mol⁻¹	ChemAxon
Polarizability	144.78 Å³	ChemAxon
Number of Rings	1	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Orfamide N (NP0333636)

MOL for NP0333636 (Orfamide N)

3D MOL for NP0333636 (Orfamide N)

3D SDF for NP0333636 (Orfamide N)

3D-SDF for NP0333636 (Orfamide N)

PDB for NP0333636 (Orfamide N)

3D PDB for NP0333636 (Orfamide N)

SMILES for NP0333636 (Orfamide N)

INCHI for NP0333636 (Orfamide N)

Structure for NP0333636 (Orfamide N)

3D Structure for NP0333636 (Orfamide N)