NP-MRD: Showing NP-Card for Paecilodepsipeptide C (NP0006875)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 03:47:23 UTC

Updated at

2021-07-15 16:56:02 UTC

NP-MRD ID

NP0006875

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Paecilodepsipeptide C

Provided By

NPAtlas

Description

(2R)-2-[(2-{[(2S)-2-{[(2S)-1,2-dihydroxy-3-phenylpropylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)-N-[(1R)-1-{[(2R)-1-methoxy-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}ethyl]propanimidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Paecilodepsipeptide C is found in Paecilomyces. Based on a literature review very few articles have been published on (2R)-2-[(2-{[(2S)-2-{[(2S)-1,2-dihydroxy-3-phenylpropylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)-N-[(1R)-1-{[(2R)-1-methoxy-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}ethyl]propanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119073D          

107109  0  0  0  0            999 V2000
   -6.7510   -0.7975   -5.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3188    0.2004   -4.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582   -0.1321   -3.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794   -1.3373   -3.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    0.8829   -2.8797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1164    1.5491   -2.1762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9999    0.6556   -1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1035    0.0281   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9340   -0.7892   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6490   -0.9948    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4909   -1.8219    0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3718   -2.0772    2.1742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6411   -0.8422    2.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6549   -0.8487    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9879    0.3686    4.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4783   -2.0748    4.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5553   -0.3703    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7316    0.4495   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    0.1798   -2.0405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    0.6071   -1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    1.6741   -2.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063   -0.1116   -1.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4433   -1.4874   -1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    0.5824   -1.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.2076   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -0.8382    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672    1.0490   -0.3919 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2630    1.6453    0.9029 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3211    2.5181    1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    1.9283    2.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243    2.6326    3.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    4.0058    2.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    4.7422    3.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    4.6092    2.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    3.8702    1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    0.0859   -0.6611 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -0.0571   -1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177    0.7198   -2.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6096   -0.9200   -2.4934 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3018   -1.7874   -1.5787 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324   -1.2246   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2910   -0.0110   -0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8130   -2.2024    0.3679 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8325   -2.8439    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8817   -1.6568    1.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2146   -2.1027    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3543   -2.9726   -0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4054   -1.6398    1.6483 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5230   -2.3137    1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6274   -0.1718    1.5885 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8197    0.3908    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673    0.3890   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2415    0.9531   -1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892    1.5227   -2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9333    1.5395   -1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7821    0.9665   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305   -0.4431   -6.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074   -1.7643   -5.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8179   -1.0199   -5.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3963    1.7113   -3.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7718    2.0904   -2.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7889    2.3639   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3047    0.2111   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7970   -1.2775   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3185   -2.4387    2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0762   -2.8952    2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1039    0.0787    2.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0644    0.8018    5.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4027    1.1555    3.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6745    0.0868    5.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8354   -2.9293    4.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2078   -1.9101    4.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9681   -2.4005    3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2906   -0.5448    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8693    0.9223    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3690   -0.6995   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -0.4751   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -1.7629   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -2.1801   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748   -1.2977   -2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    1.4744   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634    1.6239   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    2.1985    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    0.8025    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    0.8463    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143    2.1405    3.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    5.7479    3.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350    5.6900    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    4.3613    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -0.4462    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4024   -0.3964   -3.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983   -1.5544   -3.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236   -2.8164   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470   -2.9645   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623   -3.4512    2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543   -2.0758    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718   -3.5591    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7035   -0.9649    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3023   -1.9704    2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2686   -2.8594    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    0.0809    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7718    0.3539    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9047   -0.0434    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2349    0.9600   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    1.9464   -3.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1010    1.9948   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003    0.9719   -0.0166 H   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  3  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  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
 41 42  2  0  0  0  0
 41 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  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 18  7  1  0  0  0  0
 35 29  1  0  0  0  0
 56 51  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  5 60  1  6  0  0  0
  6 61  1  0  0  0  0
  6 62  1  0  0  0  0
  8 63  1  0  0  0  0
  9 64  1  0  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 13 67  1  0  0  0  0
 15 68  1  0  0  0  0
 15 69  1  0  0  0  0
 15 70  1  0  0  0  0
 16 71  1  0  0  0  0
 16 72  1  0  0  0  0
 16 73  1  0  0  0  0
 17 74  1  0  0  0  0
 18 75  1  0  0  0  0
 19 76  1  0  0  0  0
 22 77  1  1  0  0  0
 23 78  1  0  0  0  0
 23 79  1  0  0  0  0
 23 80  1  0  0  0  0
 24 81  1  0  0  0  0
 27 82  1  6  0  0  0
 28 83  1  0  0  0  0
 28 84  1  0  0  0  0
 30 85  1  0  0  0  0
 31 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 88  1  0  0  0  0
 35 89  1  0  0  0  0
 36 90  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
 40 93  1  0  0  0  0
 43 94  1  6  0  0  0
 44 95  1  0  0  0  0
 44 96  1  0  0  0  0
 44 97  1  0  0  0  0
 45 98  1  0  0  0  0
 48 99  1  1  0  0  0
 49100  1  0  0  0  0
 50101  1  0  0  0  0
 50102  1  0  0  0  0
 52103  1  0  0  0  0
 53104  1  0  0  0  0
 54105  1  0  0  0  0
 55106  1  0  0  0  0
 56107  1  0  0  0  0
M  END

     RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
   -6.7510   -0.7975   -5.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3188    0.2004   -4.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582   -0.1321   -3.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794   -1.3373   -3.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    0.8829   -2.8797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1164    1.5491   -2.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9999    0.6556   -1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1035    0.0281   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9340   -0.7892   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6490   -0.9948    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4909   -1.8219    0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3718   -2.0772    2.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6411   -0.8422    2.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6549   -0.8487    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9879    0.3686    4.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4783   -2.0748    4.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5553   -0.3703    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7316    0.4495   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    0.1798   -2.0405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    0.6071   -1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    1.6741   -2.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063   -0.1116   -1.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4433   -1.4874   -1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    0.5824   -1.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.2076   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -0.8382    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672    1.0490   -0.3919 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2630    1.6453    0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211    2.5181    1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    1.9283    2.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243    2.6326    3.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    4.0058    2.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    4.7422    3.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    4.6092    2.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    3.8702    1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    0.0859   -0.6611 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -0.0571   -1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177    0.7198   -2.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6096   -0.9200   -2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3018   -1.7874   -1.5787 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324   -1.2246   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2910   -0.0110   -0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8130   -2.2024    0.3679 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8325   -2.8439    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8817   -1.6568    1.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2146   -2.1027    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3543   -2.9726   -0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4054   -1.6398    1.6483 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5230   -2.3137    1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6274   -0.1718    1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8197    0.3908    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673    0.3890   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2415    0.9531   -1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892    1.5227   -2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9333    1.5395   -1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7821    0.9665   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305   -0.4431   -6.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074   -1.7643   -5.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8179   -1.0199   -5.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3963    1.7113   -3.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7718    2.0904   -2.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7889    2.3639   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3047    0.2111   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7970   -1.2775   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3185   -2.4387    2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0762   -2.8952    2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1039    0.0787    2.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0644    0.8018    5.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4027    1.1555    3.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6745    0.0868    5.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8354   -2.9293    4.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2078   -1.9101    4.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9681   -2.4005    3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2906   -0.5448    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8693    0.9223    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3690   -0.6995   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -0.4751   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -1.7629   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -2.1801   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748   -1.2977   -2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    1.4744   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634    1.6239   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    2.1985    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    0.8025    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    0.8463    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143    2.1405    3.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    5.7479    3.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350    5.6900    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    4.3613    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -0.4462    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4024   -0.3964   -3.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983   -1.5544   -3.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236   -2.8164   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470   -2.9645   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623   -3.4512    2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543   -2.0758    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718   -3.5591    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7035   -0.9649    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3023   -1.9704    2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2686   -2.8594    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    0.0809    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7718    0.3539    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9047   -0.0434    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2349    0.9600   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    1.9464   -3.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1010    1.9948   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003    0.9719   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 10 17  1  0
 17 18  2  0
  5 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 27 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 18  7  1  0
 35 29  1  0
 56 51  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  5 60  1  6
  6 61  1  0
  6 62  1  0
  8 63  1  0
  9 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 15 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 16 72  1  0
 16 73  1  0
 17 74  1  0
 18 75  1  0
 19 76  1  0
 22 77  1  1
 23 78  1  0
 23 79  1  0
 23 80  1  0
 24 81  1  0
 27 82  1  6
 28 83  1  0
 28 84  1  0
 30 85  1  0
 31 86  1  0
 33 87  1  0
 34 88  1  0
 35 89  1  0
 36 90  1  0
 39 91  1  0
 39 92  1  0
 40 93  1  0
 43 94  1  6
 44 95  1  0
 44 96  1  0
 44 97  1  0
 45 98  1  0
 48 99  1  1
 49100  1  0
 50101  1  0
 50102  1  0
 52103  1  0
 53104  1  0
 54105  1  0
 55106  1  0
 56107  1  0
M  END


  Mrv1652307012119073D          

107109  0  0  0  0            999 V2000
   -6.7510   -0.7975   -5.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3188    0.2004   -4.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582   -0.1321   -3.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794   -1.3373   -3.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    0.8829   -2.8797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1164    1.5491   -2.1762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9999    0.6556   -1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1035    0.0281   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9340   -0.7892   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6490   -0.9948    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4909   -1.8219    0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3718   -2.0772    2.1742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6411   -0.8422    2.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6549   -0.8487    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9879    0.3686    4.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4783   -2.0748    4.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5553   -0.3703    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7316    0.4495   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    0.1798   -2.0405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    0.6071   -1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    1.6741   -2.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063   -0.1116   -1.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4433   -1.4874   -1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    0.5824   -1.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.2076   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -0.8382    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672    1.0490   -0.3919 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2630    1.6453    0.9029 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3211    2.5181    1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    1.9283    2.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243    2.6326    3.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    4.0058    2.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    4.7422    3.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    4.6092    2.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    3.8702    1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    0.0859   -0.6611 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -0.0571   -1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177    0.7198   -2.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6096   -0.9200   -2.4934 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3018   -1.7874   -1.5787 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324   -1.2246   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2910   -0.0110   -0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8130   -2.2024    0.3679 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8325   -2.8439    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8817   -1.6568    1.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2146   -2.1027    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3543   -2.9726   -0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4054   -1.6398    1.6483 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5230   -2.3137    1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6274   -0.1718    1.5885 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8197    0.3908    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673    0.3890   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2415    0.9531   -1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892    1.5227   -2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9333    1.5395   -1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7821    0.9665   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305   -0.4431   -6.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074   -1.7643   -5.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8179   -1.0199   -5.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3963    1.7113   -3.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7718    2.0904   -2.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7889    2.3639   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3047    0.2111   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7970   -1.2775   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3185   -2.4387    2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0762   -2.8952    2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1039    0.0787    2.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0644    0.8018    5.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4027    1.1555    3.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6745    0.0868    5.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8354   -2.9293    4.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2078   -1.9101    4.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9681   -2.4005    3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2906   -0.5448    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8693    0.9223    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3690   -0.6995   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -0.4751   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -1.7629   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -2.1801   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748   -1.2977   -2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    1.4744   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634    1.6239   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    2.1985    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    0.8025    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    0.8463    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143    2.1405    3.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    5.7479    3.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350    5.6900    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    4.3613    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -0.4462    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4024   -0.3964   -3.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983   -1.5544   -3.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236   -2.8164   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470   -2.9645   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623   -3.4512    2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543   -2.0758    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718   -3.5591    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7035   -0.9649    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3023   -1.9704    2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2686   -2.8594    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    0.0809    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7718    0.3539    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9047   -0.0434    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2349    0.9600   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    1.9464   -3.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1010    1.9948   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003    0.9719   -0.0166 H   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  3  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  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
 41 42  2  0  0  0  0
 41 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  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 18  7  1  0  0  0  0
 35 29  1  0  0  0  0
 56 51  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  5 60  1  6  0  0  0
  6 61  1  0  0  0  0
  6 62  1  0  0  0  0
  8 63  1  0  0  0  0
  9 64  1  0  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 13 67  1  0  0  0  0
 15 68  1  0  0  0  0
 15 69  1  0  0  0  0
 15 70  1  0  0  0  0
 16 71  1  0  0  0  0
 16 72  1  0  0  0  0
 16 73  1  0  0  0  0
 17 74  1  0  0  0  0
 18 75  1  0  0  0  0
 19 76  1  0  0  0  0
 22 77  1  1  0  0  0
 23 78  1  0  0  0  0
 23 79  1  0  0  0  0
 23 80  1  0  0  0  0
 24 81  1  0  0  0  0
 27 82  1  6  0  0  0
 28 83  1  0  0  0  0
 28 84  1  0  0  0  0
 30 85  1  0  0  0  0
 31 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 88  1  0  0  0  0
 35 89  1  0  0  0  0
 36 90  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
 40 93  1  0  0  0  0
 43 94  1  6  0  0  0
 44 95  1  0  0  0  0
 44 96  1  0  0  0  0
 44 97  1  0  0  0  0
 45 98  1  0  0  0  0
 48 99  1  1  0  0  0
 49100  1  0  0  0  0
 50101  1  0  0  0  0
 50102  1  0  0  0  0
 52103  1  0  0  0  0
 53104  1  0  0  0  0
 54105  1  0  0  0  0
 55106  1  0  0  0  0
 56107  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006875

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H51N5O10/c1-25(2)19-20-56-32-17-13-30(14-18-32)22-34(41(54)55-5)46-38(51)27(4)43-39(52)33(21-29-11-15-31(47)16-12-29)45-36(49)24-42-37(50)26(3)44-40(53)35(48)23-28-9-7-6-8-10-28/h6-19,26-27,33-35,47-48H,20-24H2,1-5H3,(H,42,50)(H,43,52)(H,44,53)(H,45,49)(H,46,51)/t26-,27+,33+,34+,35-/m0/s1

> <INCHI_KEY>
BRNVVRZOPMOJBI-ZIOXGVOXSA-N

> <FORMULA>
C41H51N5O10

> <MOLECULAR_WEIGHT>
773.884

> <EXACT_MASS>
773.363592862

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
82.84973169645697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-2-[(2R)-2-[(2R)-2-{2-[(2S)-2-[(2S)-2-hydroxy-3-phenylpropanamido]propanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]propanamido]-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoate

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.291693914333335

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.566730416318034

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498893753467392

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6356703631487557

> <JCHEM_POLAR_SURFACE_AREA>
221.48999999999998

> <JCHEM_REFRACTIVITY>
207.02130000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-2-[(2R)-2-[(2R)-2-{2-[(2S)-2-[(2S)-2-hydroxy-3-phenylpropanamido]propanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]propanamido]-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
   -6.7510   -0.7975   -5.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3188    0.2004   -4.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582   -0.1321   -3.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794   -1.3373   -3.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    0.8829   -2.8797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1164    1.5491   -2.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9999    0.6556   -1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1035    0.0281   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9340   -0.7892   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6490   -0.9948    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4909   -1.8219    0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3718   -2.0772    2.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6411   -0.8422    2.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6549   -0.8487    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9879    0.3686    4.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4783   -2.0748    4.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5553   -0.3703    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7316    0.4495   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    0.1798   -2.0405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    0.6071   -1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    1.6741   -2.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063   -0.1116   -1.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4433   -1.4874   -1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    0.5824   -1.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.2076   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -0.8382    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672    1.0490   -0.3919 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2630    1.6453    0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211    2.5181    1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    1.9283    2.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243    2.6326    3.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    4.0058    2.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    4.7422    3.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    4.6092    2.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    3.8702    1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    0.0859   -0.6611 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -0.0571   -1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177    0.7198   -2.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6096   -0.9200   -2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3018   -1.7874   -1.5787 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324   -1.2246   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2910   -0.0110   -0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8130   -2.2024    0.3679 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8325   -2.8439    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8817   -1.6568    1.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2146   -2.1027    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3543   -2.9726   -0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4054   -1.6398    1.6483 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5230   -2.3137    1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6274   -0.1718    1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8197    0.3908    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673    0.3890   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2415    0.9531   -1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892    1.5227   -2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9333    1.5395   -1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7821    0.9665   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305   -0.4431   -6.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074   -1.7643   -5.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8179   -1.0199   -5.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3963    1.7113   -3.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7718    2.0904   -2.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7889    2.3639   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3047    0.2111   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7970   -1.2775   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3185   -2.4387    2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0762   -2.8952    2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1039    0.0787    2.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0644    0.8018    5.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4027    1.1555    3.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6745    0.0868    5.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8354   -2.9293    4.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2078   -1.9101    4.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9681   -2.4005    3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2906   -0.5448    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8693    0.9223    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3690   -0.6995   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -0.4751   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -1.7629   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -2.1801   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748   -1.2977   -2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    1.4744   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634    1.6239   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    2.1985    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    0.8025    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    0.8463    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143    2.1405    3.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    5.7479    3.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350    5.6900    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    4.3613    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -0.4462    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4024   -0.3964   -3.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983   -1.5544   -3.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236   -2.8164   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470   -2.9645   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623   -3.4512    2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543   -2.0758    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718   -3.5591    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7035   -0.9649    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3023   -1.9704    2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2686   -2.8594    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    0.0809    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7718    0.3539    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9047   -0.0434    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2349    0.9600   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    1.9464   -3.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1010    1.9948   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003    0.9719   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 10 17  1  0
 17 18  2  0
  5 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 27 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 18  7  1  0
 35 29  1  0
 56 51  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  5 60  1  6
  6 61  1  0
  6 62  1  0
  8 63  1  0
  9 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 15 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 16 72  1  0
 16 73  1  0
 17 74  1  0
 18 75  1  0
 19 76  1  0
 22 77  1  1
 23 78  1  0
 23 79  1  0
 23 80  1  0
 24 81  1  0
 27 82  1  6
 28 83  1  0
 28 84  1  0
 30 85  1  0
 31 86  1  0
 33 87  1  0
 34 88  1  0
 35 89  1  0
 36 90  1  0
 39 91  1  0
 39 92  1  0
 40 93  1  0
 43 94  1  6
 44 95  1  0
 44 96  1  0
 44 97  1  0
 45 98  1  0
 48 99  1  1
 49100  1  0
 50101  1  0
 50102  1  0
 52103  1  0
 53104  1  0
 54105  1  0
 55106  1  0
 56107  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.751  -0.798  -5.850  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.319   0.200  -4.911  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.458  -0.132  -3.888  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.079  -1.337  -3.831  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.980   0.883  -2.880  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.116   1.549  -2.176  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.000   0.656  -1.413  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.104   0.028  -1.984  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.934  -0.789  -1.265  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.649  -0.995   0.106  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.491  -1.822   0.811  0.00  0.00           O+0
HETATM   12  C   UNK     0      -9.372  -2.077   2.174  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.641  -0.842   2.942  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.655  -0.849   3.818  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.988   0.369   4.631  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.478  -2.075   4.015  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.555  -0.370   0.655  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.732   0.450  -0.087  0.00  0.00           C+0
HETATM   19  N   UNK     0      -4.047   0.180  -2.041  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.702   0.607  -1.853  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.367   1.674  -2.441  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.706  -0.112  -1.042  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.443  -1.487  -1.808  0.00  0.00           C+0
HETATM   24  N   UNK     0      -0.464   0.582  -1.021  0.00  0.00           N+0
HETATM   25  C   UNK     0       0.716   0.208  -0.313  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.685  -0.838   0.360  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.967   1.049  -0.392  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.263   1.645   0.903  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.321   2.518   1.565  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.410   1.928   2.441  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.524   2.633   3.134  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.614   4.006   2.996  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.564   4.742   3.700  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.293   4.609   2.122  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.228   3.870   1.434  0.00  0.00           C+0
HETATM   36  N   UNK     0       3.085   0.086  -0.661  0.00  0.00           N+0
HETATM   37  C   UNK     0       3.586  -0.057  -1.961  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.018   0.720  -2.837  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.610  -0.920  -2.493  0.00  0.00           C+0
HETATM   40  N   UNK     0       5.302  -1.787  -1.579  0.00  0.00           N+0
HETATM   41  C   UNK     0       6.132  -1.225  -0.527  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.291  -0.011  -0.365  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.813  -2.202   0.368  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.832  -2.844   1.334  0.00  0.00           C+0
HETATM   45  N   UNK     0       7.882  -1.657   1.160  0.00  0.00           N+0
HETATM   46  C   UNK     0       9.215  -2.103   0.910  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.354  -2.973  -0.031  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.405  -1.640   1.648  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.523  -2.314   1.133  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.627  -0.172   1.589  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.820   0.391   0.244  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.067   0.389  -0.331  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.242   0.953  -1.574  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.189   1.523  -2.258  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.933   1.540  -1.711  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.782   0.967  -0.462  0.00  0.00           C+0
HETATM   57  H   UNK     0      -6.431  -0.443  -6.846  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.207  -1.764  -5.622  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.818  -1.020  -5.750  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.396   1.711  -3.380  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.772   2.090  -2.931  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.789   2.364  -1.492  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.305   0.211  -3.049  0.00  0.00           H+0
HETATM   64  H   UNK     0      -9.797  -1.278  -1.719  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.319  -2.439   2.363  0.00  0.00           H+0
HETATM   66  H   UNK     0     -10.076  -2.895   2.497  0.00  0.00           H+0
HETATM   67  H   UNK     0      -9.104   0.079   2.868  0.00  0.00           H+0
HETATM   68  H   UNK     0     -10.064   0.802   5.075  0.00  0.00           H+0
HETATM   69  H   UNK     0     -11.403   1.155   3.953  0.00  0.00           H+0
HETATM   70  H   UNK     0     -11.675   0.087   5.434  0.00  0.00           H+0
HETATM   71  H   UNK     0     -10.835  -2.929   4.370  0.00  0.00           H+0
HETATM   72  H   UNK     0     -12.208  -1.910   4.841  0.00  0.00           H+0
HETATM   73  H   UNK     0     -11.968  -2.401   3.095  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.291  -0.545   1.717  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.869   0.922   0.410  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.369  -0.700  -1.529  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.114  -0.475  -0.109  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.423  -1.763  -2.213  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.153  -2.180  -1.012  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.675  -1.298  -2.572  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.406   1.474  -1.589  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.863   1.624  -1.284  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.259   2.199   0.882  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.506   0.803   1.625  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.427   0.846   2.596  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.214   2.140   3.799  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.612   5.748   3.582  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.235   5.690   2.002  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.906   4.361   0.777  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.456  -0.446   0.143  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.402  -0.396  -3.078  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.098  -1.554  -3.296  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.224  -2.816  -1.647  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.247  -2.965  -0.323  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.362  -3.451   2.092  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.254  -2.076   1.884  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.172  -3.559   0.780  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.704  -0.965   1.889  0.00  0.00           H+0
HETATM   99  H   UNK     0      10.302  -1.970   2.705  0.00  0.00           H+0
HETATM  100  H   UNK     0      11.269  -2.859   0.349  0.00  0.00           H+0
HETATM  101  H   UNK     0      11.545   0.081   2.197  0.00  0.00           H+0
HETATM  102  H   UNK     0       9.772   0.354   2.120  0.00  0.00           H+0
HETATM  103  H   UNK     0      12.905  -0.043   0.165  0.00  0.00           H+0
HETATM  104  H   UNK     0      13.235   0.960  -2.050  0.00  0.00           H+0
HETATM  105  H   UNK     0      11.391   1.946  -3.235  0.00  0.00           H+0
HETATM  106  H   UNK     0       9.101   1.995  -2.257  0.00  0.00           H+0
HETATM  107  H   UNK     0       8.800   0.972  -0.017  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   19   60                                             
CONECT    6    5    7   61   62                                             
CONECT    7    6    8   18                                                  
CONECT    8    7    9   63                                                  
CONECT    9    8   10   64                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   65   66                                             
CONECT   13   12   14   67                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   68   69   70                                             
CONECT   16   14   71   72   73                                             
CONECT   17   10   18   74                                                  
CONECT   18   17    7   75                                                  
CONECT   19    5   20   76                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   77                                             
CONECT   23   22   78   79   80                                             
CONECT   24   22   25   81                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   36   82                                             
CONECT   28   27   29   83   84                                             
CONECT   29   28   30   35                                                  
CONECT   30   29   31   85                                                  
CONECT   31   30   32   86                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   87                                                       
CONECT   34   32   35   88                                                  
CONECT   35   34   29   89                                                  
CONECT   36   27   37   90                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   91   92                                             
CONECT   40   39   41   93                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45   94                                             
CONECT   44   43   95   96   97                                             
CONECT   45   43   46   98                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50   99                                             
CONECT   49   48  100                                                       
CONECT   50   48   51  101  102                                             
CONECT   51   50   52   56                                                  
CONECT   52   51   53  103                                                  
CONECT   53   52   54  104                                                  
CONECT   54   53   55  105                                                  
CONECT   55   54   56  106                                                  
CONECT   56   55   51  107                                                  
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    5                                                            
CONECT   61    6                                                            
CONECT   62    6                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   16                                                            
CONECT   73   16                                                            
CONECT   74   17                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   24                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   28                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   43                                                            
CONECT   95   44                                                            
CONECT   96   44                                                            
CONECT   97   44                                                            
CONECT   98   45                                                            
CONECT   99   48                                                            
CONECT  100   49                                                            
CONECT  101   50                                                            
CONECT  102   50                                                            
CONECT  103   52                                                            
CONECT  104   53                                                            
CONECT  105   54                                                            
CONECT  106   55                                                            
CONECT  107   56                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  218    0
END

RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
   -6.7510   -0.7975   -5.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3188    0.2004   -4.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582   -0.1321   -3.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794   -1.3373   -3.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    0.8829   -2.8797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1164    1.5491   -2.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9999    0.6556   -1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1035    0.0281   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9340   -0.7892   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6490   -0.9948    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4909   -1.8219    0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3718   -2.0772    2.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6411   -0.8422    2.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6549   -0.8487    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9879    0.3686    4.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4783   -2.0748    4.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5553   -0.3703    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7316    0.4495   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    0.1798   -2.0405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    0.6071   -1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    1.6741   -2.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063   -0.1116   -1.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4433   -1.4874   -1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    0.5824   -1.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.2076   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -0.8382    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672    1.0490   -0.3919 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2630    1.6453    0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211    2.5181    1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    1.9283    2.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243    2.6326    3.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    4.0058    2.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    4.7422    3.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    4.6092    2.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    3.8702    1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    0.0859   -0.6611 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -0.0571   -1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177    0.7198   -2.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6096   -0.9200   -2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3018   -1.7874   -1.5787 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324   -1.2246   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2910   -0.0110   -0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8130   -2.2024    0.3679 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8325   -2.8439    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8817   -1.6568    1.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2146   -2.1027    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3543   -2.9726   -0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4054   -1.6398    1.6483 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5230   -2.3137    1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6274   -0.1718    1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8197    0.3908    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673    0.3890   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2415    0.9531   -1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892    1.5227   -2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9333    1.5395   -1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7821    0.9665   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305   -0.4431   -6.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074   -1.7643   -5.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8179   -1.0199   -5.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3963    1.7113   -3.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7718    2.0904   -2.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7889    2.3639   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3047    0.2111   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7970   -1.2775   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3185   -2.4387    2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0762   -2.8952    2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1039    0.0787    2.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0644    0.8018    5.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4027    1.1555    3.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6745    0.0868    5.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8354   -2.9293    4.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2078   -1.9101    4.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9681   -2.4005    3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2906   -0.5448    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8693    0.9223    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3690   -0.6995   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -0.4751   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -1.7629   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -2.1801   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748   -1.2977   -2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    1.4744   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634    1.6239   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    2.1985    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    0.8025    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    0.8463    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143    2.1405    3.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    5.7479    3.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350    5.6900    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    4.3613    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -0.4462    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4024   -0.3964   -3.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983   -1.5544   -3.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236   -2.8164   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470   -2.9645   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623   -3.4512    2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543   -2.0758    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718   -3.5591    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7035   -0.9649    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3023   -1.9704    2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2686   -2.8594    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    0.0809    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7718    0.3539    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9047   -0.0434    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2349    0.9600   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    1.9464   -3.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1010    1.9948   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003    0.9719   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 10 17  1  0
 17 18  2  0
  5 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 27 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 18  7  1  0
 35 29  1  0
 56 51  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  5 60  1  6
  6 61  1  0
  6 62  1  0
  8 63  1  0
  9 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 15 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 16 72  1  0
 16 73  1  0
 17 74  1  0
 18 75  1  0
 19 76  1  0
 22 77  1  1
 23 78  1  0
 23 79  1  0
 23 80  1  0
 24 81  1  0
 27 82  1  6
 28 83  1  0
 28 84  1  0
 30 85  1  0
 31 86  1  0
 33 87  1  0
 34 88  1  0
 35 89  1  0
 36 90  1  0
 39 91  1  0
 39 92  1  0
 40 93  1  0
 43 94  1  6
 44 95  1  0
 44 96  1  0
 44 97  1  0
 45 98  1  0
 48 99  1  1
 49100  1  0
 50101  1  0
 50102  1  0
 52103  1  0
 53104  1  0
 54105  1  0
 55106  1  0
 56107  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-[(2-{[(2S)-2-{[(2S)-1,2-dihydroxy-3-phenylpropylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)-N-[(1R)-1-{[(2R)-1-methoxy-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}ethyl]propanimidate	Generator

Chemical Formula

C₄₁H₅₁N₅O₁₀

Average Mass

773.8840 Da

Monoisotopic Mass

773.36359 Da

IUPAC Name

methyl (2R)-2-[(2R)-2-[(2R)-2-{2-[(2S)-2-[(2S)-2-hydroxy-3-phenylpropanamido]propanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]propanamido]-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoate

Traditional Name

methyl (2R)-2-[(2R)-2-[(2R)-2-{2-[(2S)-2-[(2S)-2-hydroxy-3-phenylpropanamido]propanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]propanamido]-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H](CC1=CC=C(OCC=C(C)C)C=C1)NC(=O)[C@@H](C)NC(=O)[C@@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C41H51N5O10/c1-25(2)19-20-56-32-17-13-30(14-18-32)22-34(41(54)55-5)46-38(51)27(4)43-39(52)33(21-29-11-15-31(47)16-12-29)45-36(49)24-42-37(50)26(3)44-40(53)35(48)23-28-9-7-6-8-10-28/h6-19,26-27,33-35,47-48H,20-24H2,1-5H3,(H,42,50)(H,43,52)(H,44,53)(H,45,49)(H,46,51)/t26-,27+,33+,34+,35-/m0/s1

InChI Key

BRNVVRZOPMOJBI-ZIOXGVOXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Paecilomyces	NPAtlas	17269825

Species Where Detected

Species Name	Source	Reference
Paecilomyces cinnamoneus BCC9616	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Alpha-amino acid amide
Alanine or derivatives
Amphetamine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Phenoxy compound
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Benzenoid
Fatty amide
Fatty acyl
Monocyclic benzene moiety
Methyl ester
Secondary carboxylic acid amide
Carboxamide group
Secondary alcohol
Carboxylic acid ester
Ether
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.05	ALOGPS
logP	2.29	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	221.49 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	207.02 m³·mol⁻¹	ChemAxon
Polarizability	82.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA014186

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17344045

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16216415

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Paecilodepsipeptide C (NP0006875)

MOL for NP0006875 (Paecilodepsipeptide C)

3D MOL for NP0006875 (Paecilodepsipeptide C)

3D SDF for NP0006875 (Paecilodepsipeptide C)

3D-SDF for NP0006875 (Paecilodepsipeptide C)

PDB for NP0006875 (Paecilodepsipeptide C)

3D PDB for NP0006875 (Paecilodepsipeptide C)

SMILES for NP0006875 (Paecilodepsipeptide C)

INCHI for NP0006875 (Paecilodepsipeptide C)

Structure for NP0006875 (Paecilodepsipeptide C)

3D Structure for NP0006875 (Paecilodepsipeptide C)