NP-MRD: Showing NP-Card for Gymnopeptide D (NP0350589)

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Record Information

Version

2.0

Created at

2025-01-09 07:56:02 UTC

Updated at

2025-01-11 00:02:27 UTC

NP-MRD ID

NP0350589

Natural Product DOI

https://doi.org/10.57994/3566

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gymnopeptide D

Description

Based on a literature review very few articles have been published on Gymnopeptide D.

Structure

MOL SDF PDB SMILES InChI

  Mrv2104 04082308042D          

126127  0  0  0  0            999 V2000
   11.7831    1.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9516    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3365   -0.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9019    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0773    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6427    1.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873   -0.3687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8559   -1.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0391    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2730   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6248    0.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1552   -0.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5898   -1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715   -0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564   -1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727   -1.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1004   -2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658   -1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8858   -2.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1450   -3.5348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9094   -5.1678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5813   -5.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943   -5.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8478   -7.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9012   -8.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1158   -8.1855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7309   -7.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -9.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2319   -9.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141  -10.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4123   -9.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9796   -9.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0975   -8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4589  -11.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480  -11.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2389  -10.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6735  -11.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6288   -9.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2771  -10.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1593  -10.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8075  -11.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5254  -11.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0431   -9.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6914  -10.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1610   -9.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7263   -8.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9446   -9.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1132  -10.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8969  -10.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6981  -10.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5597   -8.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3434   -9.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3912   -7.9581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2158   -7.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6504   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv2104 04082308042D          

126127  0  0  0  0            999 V2000
   11.7831    1.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9516    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3365   -0.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9019    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0773    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6427    1.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0350589

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C(C)NC(=O)C(C(C)O)N(C)C1=O)C(C)C)C(C)C)C(C)C)C(C)O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C88H156N18O20/c1-41(2)59-82(120)97(28)40-58(109)99(30)70(51(21)22)88(126)98(29)54(25)72(110)89-53(24)81(119)106-39-37-38-57(106)73(111)91-60(42(3)4)86(124)105(36)71(56(27)108)79(117)90-52(23)80(118)100(31)65(46(11)12)74(112)93-61(43(5)6)83(121)101(32)66(47(13)14)76(114)94-62(44(7)8)84(122)102(33)67(48(15)16)77(115)95-63(45(9)10)85(123)103(34)69(50(19)20)78(116)96-64(55(26)107)87(125)104(35)68(49(17)18)75(113)92-59/h41-57,59-71,107-108H,37-40H2,1-36H3,(H,89,110)(H,90,117)(H,91,111)(H,92,113)(H,93,112)(H,94,114)(H,95,115)(H,96,116)

> <INCHI_KEY>
LXAICWIICDNWJK-UHFFFAOYNA-N

> <FORMULA>
C88H156N18O20

> <MOLECULAR_WEIGHT>
1786.322

> <EXACT_MASS>
1785.174329495

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
282

> <JCHEM_AVERAGE_POLARIZABILITY>
192.99179613161178

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,33-bis(1-hydroxyethyl)-5,9,11,17,23,29,35,41,44,47,48,51-dodecamethyl-3,12,15,18,21,24,27,30,36,39,45-undecakis(propan-2-yl)-hexapentacontahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecaazacyclotetrapentacontan-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecone

> <JCHEM_LOGP>
0.5614215250000065

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.760700068726937

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.407346194777526

> <JCHEM_POLAR_SURFACE_AREA>
476.35999999999984

> <JCHEM_REFRACTIVITY>
469.4952999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6,33-bis(1-hydroxyethyl)-3,12,15,18,21,24,27,30,36,39,45-undecaisopropyl-5,9,11,17,23,29,35,41,44,47,48,51-dodecamethyl-octacosahydro-2H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecaazacyclotetrapentacontan-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-APR-23         0                                  
HETATM    1  O   UNK     0      21.995   1.942   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      22.310   0.434   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      21.161  -0.592   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      20.350   0.717   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.811   0.669   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      18.000   1.978   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      18.083  -0.688   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      18.398  -2.196   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.873   0.264   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.443  -0.307   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.233   0.645   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      15.223  -1.832   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      16.034  -3.140   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.760  -1.350   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.612  -2.377   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.149  -1.895   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      12.927  -3.884   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      14.137  -4.837   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.387  -3.932   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.576  -2.623   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.659  -5.289   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.120  -5.337   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      11.471  -6.598   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.041  -7.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.831  -6.217   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.821  -8.694   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.391  -9.266   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      11.031  -9.647   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      10.410  -8.238   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.878  -8.393   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.552  -9.898   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.883 -10.673   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.197 -12.180   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.049 -13.207   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      11.660 -12.662   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      10.932 -14.019   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.744 -15.328   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.016 -16.685   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      13.283 -15.280   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      14.431 -14.253   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.063 -16.804   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.633 -17.375   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.413 -18.900   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.188 -16.843   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.273 -17.756   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.053 -19.281   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0      15.703 -17.185   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      16.018 -18.692   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.869 -19.719   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.480 -19.173   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      17.795 -20.681   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      18.629 -18.147   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      18.849 -16.623   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      19.440 -19.456   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.712 -20.813   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      19.523 -22.122   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      17.263 -21.335   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.979 -19.408   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      21.791 -20.717   0.000  0.00  0.00           O+0
HETATM   60  N   UNK     0      21.707 -18.051   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      22.917 -19.004   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      22.697 -20.528   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      23.907 -21.480   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      21.514 -21.513   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      24.347 -18.432   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      25.557 -19.384   0.000  0.00  0.00           O+0
HETATM   67  N   UNK     0      24.567 -16.908   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      23.756 -15.599   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      26.030 -17.389   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      26.345 -18.896   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      27.808 -19.378   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      25.570 -20.227   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      27.178 -16.363   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      28.641 -16.844   0.000  0.00  0.00           O+0
HETATM   75  N   UNK     0      26.864 -14.855   0.000  0.00  0.00           N+0
HETATM   76  C   UNK     0      28.403 -14.807   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      29.214 -16.116   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      30.753 -16.068   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      28.941 -17.632   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      29.131 -13.450   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      30.670 -13.402   0.000  0.00  0.00           O+0
HETATM   82  N   UNK     0      28.319 -12.141   0.000  0.00  0.00           N+0
HETATM   83  C   UNK     0      26.857 -11.660   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      29.749 -11.569   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      30.959 -12.522   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      32.389 -11.950   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      31.221 -14.039   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      29.969 -10.045   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      31.399  -9.473   0.000  0.00  0.00           O+0
HETATM   90  N   UNK     0      28.759  -9.093   0.000  0.00  0.00           N+0
HETATM   91  C   UNK     0      29.907  -8.066   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      31.370  -8.548   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      32.519  -7.521   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      32.135  -9.884   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      29.593  -6.559   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      30.741  -5.533   0.000  0.00  0.00           O+0
HETATM   97  N   UNK     0      28.130  -6.078   0.000  0.00  0.00           N+0
HETATM   98  C   UNK     0      26.700  -6.649   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      28.858  -4.720   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      30.397  -4.672   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      31.125  -3.315   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      31.573  -5.667   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      28.047  -3.411   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0      28.775  -2.054   0.000  0.00  0.00           O+0
HETATM  105  N   UNK     0      26.507  -3.460   0.000  0.00  0.00           N+0
HETATM  106  C   UNK     0      26.727  -1.935   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      28.157  -1.364   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0      28.377   0.161   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0      29.602  -1.896   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      25.517  -0.983   0.000  0.00  0.00           C+0
HETATM  111  O   UNK     0      25.737   0.541   0.000  0.00  0.00           O+0
HETATM  112  N   UNK     0      24.087  -1.554   0.000  0.00  0.00           N+0
HETATM  113  C   UNK     0      23.359  -2.912   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      23.773  -0.047   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      24.921   0.979   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0      24.606   2.487   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      26.461   0.974   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0       9.393 -14.067   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0       8.665 -15.424   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0       8.217 -13.073   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0      13.446   0.157   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0      11.983   0.638   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0      14.220   1.488   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0      21.078   2.074   0.000  0.00  0.00           C+0
HETATM  125  C   UNK     0      20.267   3.383   0.000  0.00  0.00           C+0
HETATM  126  C   UNK     0      22.527   2.595   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3  114                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5  124                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15  121                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37  118                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   45                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   41   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   58                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   54   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62   65                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   61   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   73                                                  
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   69   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76                                                       
CONECT   76   75   77   80                                                  
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   76   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82   85   88                                                  
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85                                                            
CONECT   88   84   89   90                                                  
CONECT   89   88                                                            
CONECT   90   88   91                                                       
CONECT   91   90   92   95                                                  
CONECT   92   91   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92                                                            
CONECT   95   91   96   97                                                  
CONECT   96   95                                                            
CONECT   97   95   98   99                                                  
CONECT   98   97                                                            
CONECT   99   97  100  103                                                  
CONECT  100   99  101  102                                                  
CONECT  101  100                                                            
CONECT  102  100                                                            
CONECT  103   99  104  105                                                  
CONECT  104  103                                                            
CONECT  105  103  106                                                       
CONECT  106  105  107  110                                                  
CONECT  107  106  108  109                                                  
CONECT  108  107                                                            
CONECT  109  107                                                            
CONECT  110  106  111  112                                                  
CONECT  111  110                                                            
CONECT  112  110  113  114                                                  
CONECT  113  112                                                            
CONECT  114  112    2  115                                                  
CONECT  115  114  116  117                                                  
CONECT  116  115                                                            
CONECT  117  115                                                            
CONECT  118   36  119  120                                                  
CONECT  119  118                                                            
CONECT  120  118                                                            
CONECT  121   14  122  123                                                  
CONECT  122  121                                                            
CONECT  123  121                                                            
CONECT  124    4  125  126                                                  
CONECT  125  124                                                            
CONECT  126  124                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  254    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₈H₁₅₆N₁₈O₂₀

Average Mass

1786.3220 Da

Monoisotopic Mass

1785.17433 Da

IUPAC Name

6,33-bis(1-hydroxyethyl)-5,9,11,17,23,29,35,41,44,47,48,51-dodecamethyl-3,12,15,18,21,24,27,30,36,39,45-undecakis(propan-2-yl)-hexapentacontahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecaazacyclotetrapentacontan-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecone

Traditional Name

6,33-bis(1-hydroxyethyl)-3,12,15,18,21,24,27,30,36,39,45-undecaisopropyl-5,9,11,17,23,29,35,41,44,47,48,51-dodecamethyl-octacosahydro-2H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecaazacyclotetrapentacontan-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecone

CAS Registry Number

Not Available

SMILES

CC(C)C1NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C(C)NC(=O)C(C(C)O)N(C)C1=O)C(C)C)C(C)C)C(C)C)C(C)O)C(C)C

InChI Identifier

InChI=1/C88H156N18O20/c1-41(2)59-82(120)97(28)40-58(109)99(30)70(51(21)22)88(126)98(29)54(25)72(110)89-53(24)81(119)106-39-37-38-57(106)73(111)91-60(42(3)4)86(124)105(36)71(56(27)108)79(117)90-52(23)80(118)100(31)65(46(11)12)74(112)93-61(43(5)6)83(121)101(32)66(47(13)14)76(114)94-62(44(7)8)84(122)102(33)67(48(15)16)77(115)95-63(45(9)10)85(123)103(34)69(50(19)20)78(116)96-64(55(26)107)87(125)104(35)68(49(17)18)75(113)92-59/h41-57,59-71,107-108H,37-40H2,1-36H3,(H,89,110)(H,90,117)(H,91,111)(H,92,113)(H,93,112)(H,94,114)(H,95,115)(H,96,116)

InChI Key

LXAICWIICDNWJK-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, CDCl3, experimental)	webermarton@gedeonrichter.com	Gedeon Richter Plc.	Márton Weber	2025-01-09	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, CDCl3, experimental)	webermarton@gedeonrichter.com	Gedeon Richter Plc.	Márton Weber	2025-01-09	View Spectrum
HMBC NMR	[¹H, ¹⁵N] NMR Spectrum (2D, 800 MHz, CDCl3, experimental)	webermarton@gedeonrichter.com	Gedeon Richter Plc.	Márton Weber	2025-01-09	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, CDCl3, experimental)	webermarton@gedeonrichter.com	Gedeon Richter Plc.	Márton Weber	2025-01-09	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, CDCl3, experimental)	webermarton@gedeonrichter.com	Gedeon Richter Plc.	Márton Weber	2025-01-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl3, experimental)	webermarton@gedeonrichter.com	Gedeon Richter Plc.	Márton Weber	2025-01-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, CDCl3, experimental)	webermarton@gedeonrichter.com	Gedeon Richter Plc.	Márton Weber	2025-01-09	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
fusipes		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	0.56	ChemAxon
pKa (Strongest Acidic)	11.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	476.36 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	469.5 m³·mol⁻¹	ChemAxon
Polarizability	192.99 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Gymnopeptide D (NP0350589)

MOL for NP0350589 (Gymnopeptide D)

3D MOL for NP0350589 (Gymnopeptide D)

3D SDF for NP0350589 (Gymnopeptide D)

3D-SDF for NP0350589 (Gymnopeptide D)

PDB for NP0350589 (Gymnopeptide D)

3D PDB for NP0350589 (Gymnopeptide D)

SMILES for NP0350589 (Gymnopeptide D)

INCHI for NP0350589 (Gymnopeptide D)

Structure for NP0350589 (Gymnopeptide D)

3D Structure for NP0350589 (Gymnopeptide D)