NP-MRD: Showing NP-Card for (7S,10S,14S,17S,19aS,25aS)-17-(2-hydroxybutan-2-yl)-5,9,16,19,25-pentaoxodocosahydro-1H,16H-10,14-methanopyrido[2,1-f]pyrrolo[2,1-i][1]oxa[4,7,10,14,17]pentaazacycloicosine-7-carboxylic acid (NP0352144)

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Record Information

Version

2.0

Created at

2026-01-22 06:45:35 UTC

Updated at

2026-01-23 01:00:45 UTC

NP-MRD ID

NP0352144

Natural Product DOI

https://doi.org/10.57994/5227

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7S,10S,14S,17S,19aS,25aS)-17-(2-hydroxybutan-2-yl)-5,9,16,19,25-pentaoxodocosahydro-1H,16H-10,14-methanopyrido[2,1-f]pyrrolo[2,1-i][1]oxa[4,7,10,14,17]pentaazacycloicosine-7-carboxylic acid

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02202304002D          

 47 50  0  0  1  0            999 V2000
    9.9639    0.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1645    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3683    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7778    2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3650    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9607    0.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7549    0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3453   -0.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416   -1.1360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9358   -0.9128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3473   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1435   -2.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7340   -2.7349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5282   -2.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320   -1.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9398   -2.9581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3493   -2.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7589   -1.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3897    0.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7569   -0.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3702    0.5926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2260    0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3722   -0.4301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9627   -1.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780   -0.6533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3742   -1.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800   -1.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6991   -0.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   -2.4754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9666   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7609   -2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513   -3.4046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5571   -3.6278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1455   -3.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475   -4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380   -4.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533   -4.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629   -3.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529   -2.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9647   -2.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876   -0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1914    0.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9856    0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5760    0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4370    1.1826    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  1  0  0  0  0
  2  5  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  1  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 19  2  0  0  0  0
  6 20  1  6  0  0  0
  6 21  1  1  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 17 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 30 38  2  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 27 41  1  0  0  0  0
 26 42  2  0  0  0  0
 25 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 23 46  1  0  0  0  0
 22 47  2  0  0  0  0
M  END


  Mrv2104 02202304002D          

 47 50  0  0  1  0            999 V2000
    9.9639    0.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1645    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3683    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7778    2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3650    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9607    0.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7549    0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3453   -0.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416   -1.1360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9358   -0.9128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3473   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1435   -2.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7340   -2.7349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5282   -2.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320   -1.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9398   -2.9581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3493   -2.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7589   -1.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3897    0.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7569   -0.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3702    0.5926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2260    0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3722   -0.4301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9627   -1.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780   -0.6533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3742   -1.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800   -1.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6991   -0.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   -2.4754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9666   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7609   -2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513   -3.4046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5571   -3.6278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1455   -3.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475   -4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380   -4.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533   -4.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629   -3.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529   -2.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9647   -2.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876   -0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1914    0.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9856    0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5760    0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4370    1.1826    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  1  0  0  0  0
  2  5  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  1  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 19  2  0  0  0  0
  6 20  1  6  0  0  0
  6 21  1  1  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 17 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 30 38  2  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 27 41  1  0  0  0  0
 26 42  2  0  0  0  0
 25 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 23 46  1  0  0  0  0
 22 47  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0352144

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCCN1C(=O)C[C@]([H])(NC(=O)[C@]1([H])C[C@]([H])(CCN1)OC(=O)[C@@]([H])(NC(=O)[C@]1([H])CCCCN1C2=O)C(C)(O)CC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H41N5O9/c1-3-27(2,40)21-26(39)41-15-9-10-28-16(13-15)22(34)29-17(25(37)38)14-20(33)31-12-6-8-19(31)24(36)32-11-5-4-7-18(32)23(35)30-21/h15-19,21,28,40H,3-14H2,1-2H3,(H,29,34)(H,30,35)(H,37,38)/t15-,16-,17-,18-,19-,21+,27?/m0/s1

> <INCHI_KEY>
NJDWAWAUDZVXGE-KLRTUKODSA-N

> <FORMULA>
C27H41N5O9

> <MOLECULAR_WEIGHT>
579.651

> <EXACT_MASS>
579.29042792

$$$$

HEADER    PROTEIN                                 20-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-FEB-23         0                                  
HETATM    1  O   UNK     0      18.599   1.142   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.107   1.523   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.487   3.015   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.385   4.091   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.615   1.903   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.727   0.031   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.209   0.447   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      19.311  -0.628   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      18.931  -2.121   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      20.413  -1.704   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      17.448  -2.537   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.068  -4.030   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      18.170  -5.105   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      19.653  -4.688   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.033  -3.196   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      16.688  -5.522   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      15.585  -4.446   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.483  -3.371   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      19.394   1.431   0.000  0.00  0.00           O+0
HETATM   20  H   UNK     0      16.346  -1.462   0.000  0.00  0.00           H+0
HETATM   21  N   UNK     0      15.624   1.106   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      13.489   0.682   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.762  -0.803   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      14.864  -1.878   0.000  0.00  0.00           H+0
HETATM   25  N   UNK     0      12.279  -1.219   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      11.899  -2.712   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.416  -3.128   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      10.638  -1.605   0.000  0.00  0.00           H+0
HETATM   29  N   UNK     0      10.036  -4.621   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      11.138  -5.696   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.620  -5.280   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.722  -6.355   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      12.240  -6.772   0.000  0.00  0.00           H+0
HETATM   34  N   UNK     0      15.205  -5.939   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      13.342  -7.847   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.444  -8.923   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.859  -8.264   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.757  -7.189   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.499  -4.720   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.929  -3.289   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.114  -2.306   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.001  -3.787   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.177  -0.144   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.557   1.348   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.040   1.765   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.142   0.689   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.882   2.207   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5    6                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2                                                            
CONECT    6    2    7   20   21                                             
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   15                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   16   17                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    9                                                       
CONECT   16   12                                                            
CONECT   17   12   18   34                                                  
CONECT   18   17                                                            
CONECT   19    7                                                            
CONECT   20    6                                                            
CONECT   21    6   22                                                       
CONECT   22   21   23   47                                                  
CONECT   23   22   24   25   46                                             
CONECT   24   23                                                            
CONECT   25   23   26   43                                                  
CONECT   26   25   27   42                                                  
CONECT   27   26   28   29   41                                             
CONECT   28   27                                                            
CONECT   29   27   30   39                                                  
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32   17                                                       
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   30                                                            
CONECT   39   29   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   27                                                       
CONECT   42   26                                                            
CONECT   43   25   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   23                                                       
CONECT   47   22                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₁N₅O₉

Average Mass

579.6510 Da

Monoisotopic Mass

579.29043 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCCN1C(=O)C[C@]([H])(NC(=O)[C@]1([H])C[C@]([H])(CCN1)OC(=O)[C@@]([H])(NC(=O)[C@]1([H])CCCCN1C2=O)C(C)(O)CC)C(O)=O

InChI Identifier

InChI=1S/C27H41N5O9/c1-3-27(2,40)21-26(39)41-15-9-10-28-16(13-15)22(34)29-17(25(37)38)14-20(33)31-12-6-8-19(31)24(36)32-11-5-4-7-18(32)23(35)30-21/h15-19,21,28,40H,3-14H2,1-2H3,(H,29,34)(H,30,35)(H,37,38)/t15-,16-,17-,18-,19-,21+,27?/m0/s1

InChI Key

NJDWAWAUDZVXGE-KLRTUKODSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D2O, experimental)	bintiamirraw@wisc.edu	University of Wisconsin-Madison	Mira Syahfriena Amir Rawa	2026-01-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, D2O, experimental)	bintiamirraw@wisc.edu	University of Wisconsin-Madison	Mira Syahfriena Amir Rawa	2026-01-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D2O, experimental)	bintiamirraw@wisc.edu	University of Wisconsin-Madison	Mira Syahfriena Amir Rawa	2026-01-22	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, D2O, experimental)	bintiamirraw@wisc.edu	University of Wisconsin-Madison	Mira Syahfriena Amir Rawa	2026-01-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, D2O, experimental)	bintiamirraw@wisc.edu	University of Wisconsin-Madison	Mira Syahfriena Amir Rawa	2026-01-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D2O, experimental)	bintiamirraw@wisc.edu	University of Wisconsin-Madison	Mira Syahfriena Amir Rawa	2026-01-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, D2O, experimental)	bintiamirraw@wisc.edu	University of Wisconsin-Madison	Mira Syahfriena Amir Rawa	2026-01-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D2O, experimental)	bintiamirraw@wisc.edu	University of Wisconsin-Madison	Mira Syahfriena Amir Rawa	2026-01-22	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.0, D₂O, simulated)	bintiamirraw@wisc.edu	University of Wisconsin-Madison	Mira Syahfriena Amir Rawa	2026-01-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.0, D₂O, simulated)	bintiamirraw@wisc.edu	University of Wisconsin-Madison	Mira Syahfriena Amir Rawa	2026-01-22	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Penicillium expansum		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

External Links

Not Available

References

General References

Showing NP-Card for (7S,10S,14S,17S,19aS,25aS)-17-(2-hydroxybutan-2-yl)-5,9,16,19,25-pentaoxodocosahydro-1H,16H-10,14-methanopyrido[2,1-f]pyrrolo[2,1-i][1]oxa[4,7,10,14,17]pentaazacycloicosine-7-carboxylic acid (NP0352144)

MOL for NP0352144 ((7S,10S,14S,17S,19aS,25aS)-17-(2-hydroxybutan-2-yl)-5,9,16,19,25-pentaoxodocosahydro-1H,16H-10,14-methanopyrido[2,1-f]pyrrolo[2,1-i][1]oxa[4,7,10,14,17]pentaazacycloicosine-7-carboxylic acid)

3D MOL for NP0352144 ((7S,10S,14S,17S,19aS,25aS)-17-(2-hydroxybutan-2-yl)-5,9,16,19,25-pentaoxodocosahydro-1H,16H-10,14-methanopyrido[2,1-f]pyrrolo[2,1-i][1]oxa[4,7,10,14,17]pentaazacycloicosine-7-carboxylic acid)

3D SDF for NP0352144 ((7S,10S,14S,17S,19aS,25aS)-17-(2-hydroxybutan-2-yl)-5,9,16,19,25-pentaoxodocosahydro-1H,16H-10,14-methanopyrido[2,1-f]pyrrolo[2,1-i][1]oxa[4,7,10,14,17]pentaazacycloicosine-7-carboxylic acid)

3D-SDF for NP0352144 ((7S,10S,14S,17S,19aS,25aS)-17-(2-hydroxybutan-2-yl)-5,9,16,19,25-pentaoxodocosahydro-1H,16H-10,14-methanopyrido[2,1-f]pyrrolo[2,1-i][1]oxa[4,7,10,14,17]pentaazacycloicosine-7-carboxylic acid)

PDB for NP0352144 ((7S,10S,14S,17S,19aS,25aS)-17-(2-hydroxybutan-2-yl)-5,9,16,19,25-pentaoxodocosahydro-1H,16H-10,14-methanopyrido[2,1-f]pyrrolo[2,1-i][1]oxa[4,7,10,14,17]pentaazacycloicosine-7-carboxylic acid)

3D PDB for NP0352144 ((7S,10S,14S,17S,19aS,25aS)-17-(2-hydroxybutan-2-yl)-5,9,16,19,25-pentaoxodocosahydro-1H,16H-10,14-methanopyrido[2,1-f]pyrrolo[2,1-i][1]oxa[4,7,10,14,17]pentaazacycloicosine-7-carboxylic acid)

SMILES for NP0352144 ((7S,10S,14S,17S,19aS,25aS)-17-(2-hydroxybutan-2-yl)-5,9,16,19,25-pentaoxodocosahydro-1H,16H-10,14-methanopyrido[2,1-f]pyrrolo[2,1-i][1]oxa[4,7,10,14,17]pentaazacycloicosine-7-carboxylic acid)

INCHI for NP0352144 ((7S,10S,14S,17S,19aS,25aS)-17-(2-hydroxybutan-2-yl)-5,9,16,19,25-pentaoxodocosahydro-1H,16H-10,14-methanopyrido[2,1-f]pyrrolo[2,1-i][1]oxa[4,7,10,14,17]pentaazacycloicosine-7-carboxylic acid)

Structure for NP0352144 ((7S,10S,14S,17S,19aS,25aS)-17-(2-hydroxybutan-2-yl)-5,9,16,19,25-pentaoxodocosahydro-1H,16H-10,14-methanopyrido[2,1-f]pyrrolo[2,1-i][1]oxa[4,7,10,14,17]pentaazacycloicosine-7-carboxylic acid)

3D Structure for NP0352144 ((7S,10S,14S,17S,19aS,25aS)-17-(2-hydroxybutan-2-yl)-5,9,16,19,25-pentaoxodocosahydro-1H,16H-10,14-methanopyrido[2,1-f]pyrrolo[2,1-i][1]oxa[4,7,10,14,17]pentaazacycloicosine-7-carboxylic acid)