NP-MRD: Showing NP-Card for [5,8,11,14,17,20,23-heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid (NP0215955)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 15:44:56 UTC

Updated at

2022-09-05 15:44:56 UTC

NP-MRD ID

NP0215955

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[5,8,11,14,17,20,23-heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid

Description

2-[5,8,11,14,17,20,23-Heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on 2-[5,8,11,14,17,20,23-heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052217442D          

 63 63  0  0  0  0            999 V2000
   -5.9410   -7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266   -6.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121   -7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -6.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687   -6.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397   -6.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -6.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037   -7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   -6.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326   -7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   -7.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -6.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471   -7.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -6.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112   -6.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017   -5.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -7.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4897   -7.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1528   -7.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592   -6.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -8.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488   -8.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646   -8.7614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760   -9.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8237  -10.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2396   -9.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8918   -9.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3509  -10.7086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1145  -11.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668  -10.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5304  -10.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1826  -10.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6417  -11.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2258  -11.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9894  -12.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5736  -12.3435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849  -13.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485  -13.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326  -13.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1439  -14.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690  -13.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1577  -12.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054  -13.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167  -13.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941  -12.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418  -12.7291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828  -11.4066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192  -11.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669  -11.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782  -12.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078  -10.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601   -9.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442   -9.9645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329   -9.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806   -9.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -9.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920  -10.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -8.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -8.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -8.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  4  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  4  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 56 57  1  4  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 57 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 16 63  1  0  0  0  0
M  END

     RDKit          3D

132132  0  0  0  0  0  0  0  0999 V2000
   11.7352    4.4465   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6612    3.0684    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4840    3.0822    1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3707    1.7421    1.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1503    0.6025    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8672    0.7787    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7421   -0.4069   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201   -0.4023   -1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332   -0.3978   -0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017   -1.6167   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585   -1.7007    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878   -1.7587   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -1.8232    0.9060 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6273   -3.0993    1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101   -0.7940    1.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112   -1.9606    0.0924 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9645   -0.5963   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851    0.2813    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -0.0532    1.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620    1.1688   -0.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    2.0851   -0.9411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5728    2.2445   -2.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    1.0658   -3.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    1.8845   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    0.5472   -0.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146    2.6928   -1.3795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755    4.0456   -1.7094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9701    5.0386   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1472    4.3430   -1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6384    4.5399   -3.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621    4.4020   -0.8068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387    4.2523    0.5692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9445    4.6617    1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2194    6.0968    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460    6.7259    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3149    6.7555    1.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898    2.9292    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446    3.0169    1.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6820    1.8713    0.7799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5589    1.0054    0.1943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8067    1.5873   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0937    0.0703    1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9418    0.6295    2.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7971   -1.1293    1.2632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590   -1.9377    0.4248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8525   -2.4627   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8643   -3.2537   -0.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3640   -3.0009    1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4005   -2.7219    2.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690   -4.0494    0.8450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6195   -4.7199   -0.3463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2893   -6.1973   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3873   -6.7880    0.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283   -4.1564   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515   -3.8985   -2.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447   -3.8748   -0.9861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309   -3.9685    0.1824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5944   -5.0090   -0.0611 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0056   -4.9803   -1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -5.2194    0.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574   -2.6474    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027   -1.8933    0.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -2.2888    0.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7997    4.6181   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6214    4.4924   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9353    5.1670    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5788    2.8244    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4521    2.3303   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6616    3.8317    1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5643    3.2992    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2585    1.5909    2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951    1.7515    2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0229    0.4934    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0366   -0.3265    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0237    0.8248    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9663    1.7016   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8581   -1.3495   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6245   -0.3565   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5169    0.5438   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623   -1.2931   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2290    0.5158   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948   -0.4172   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0629   -1.5860    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745   -2.5345   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072   -2.6460    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -0.8391    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -0.9424   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766   -2.7146   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952   -2.9880    2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659   -3.9395    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -3.2559    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379    0.0752    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -2.6340   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747   -0.8385   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104   -0.1279   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427   -0.0393    2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    3.1269   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915    2.5664   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532    3.0940   -2.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    1.2290   -3.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879    0.3338    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    4.1902   -2.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410    6.0050   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147    4.6630    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767    5.3403   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902    4.0764   -3.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388    5.0800    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8126    4.0978    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8236    4.6311    2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2014    6.8013    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588    3.5623    2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0622    0.4161   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5556    1.9141    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6023    2.2949   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2998    0.7032   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7670    0.1564    2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1832   -1.3048   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961   -1.5086   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3566   -2.8071   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6712   -2.7559    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8684   -1.9551    3.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366   -4.8455   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350   -6.6877   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553   -6.2789    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3479   -6.5918    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357   -2.9496   -2.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387   -4.3599    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -5.9918   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146   -5.0653   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290   -3.9666   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -5.7731   -2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -5.5265    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  1
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 36  1  0
 34 35  2  0
 32 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 51 54  1  0
 54 55  1  0
 54 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 57 61  1  0
 61 62  2  0
 61 63  1  0
 63 16  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  0
  2 68  1  0
  3 69  1  0
  3 70  1  0
  4 71  1  0
  4 72  1  0
  5 73  1  0
  5 74  1  0
  6 75  1  0
  6 76  1  0
  7 77  1  0
  7 78  1  0
  8 79  1  0
  8 80  1  0
  9 81  1  0
  9 82  1  0
 10 83  1  0
 10 84  1  0
 11 85  1  0
 11 86  1  0
 12 87  1  0
 12 88  1  0
 14 89  1  0
 14 90  1  0
 14 91  1  0
 15 92  1  0
 16 93  1  6
 17 94  1  0
 17 95  1  0
 19 96  1  0
 21 97  1  1
 22 98  1  0
 22 99  1  0
 23100  1  0
 25101  1  0
 27102  1  6
 28103  1  0
 28104  1  0
 28105  1  0
 30106  1  0
 32107  1  1
 33108  1  0
 33109  1  0
 36110  1  0
 38111  1  0
 40112  1  6
 41113  1  0
 41114  1  0
 41115  1  0
 43116  1  0
 45117  1  6
 46118  1  0
 46119  1  0
 47120  1  0
 49121  1  0
 51122  1  6
 52123  1  0
 52124  1  0
 53125  1  0
 55126  1  0
 57127  1  1
 58128  1  6
 59129  1  0
 59130  1  0
 59131  1  0
 60132  1  0
M  END


  Mrv1652309052217442D          

 63 63  0  0  0  0            999 V2000
   -5.9410   -7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266   -6.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121   -7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -6.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687   -6.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397   -6.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -6.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037   -7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   -6.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326   -7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   -7.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -6.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471   -7.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -6.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112   -6.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017   -5.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -7.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4897   -7.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1528   -7.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592   -6.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -8.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488   -8.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646   -8.7614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760   -9.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8237  -10.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2396   -9.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8918   -9.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3509  -10.7086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1145  -11.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668  -10.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5304  -10.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1826  -10.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6417  -11.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2258  -11.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9894  -12.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5736  -12.3435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849  -13.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485  -13.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326  -13.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1439  -14.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690  -13.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1577  -12.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054  -13.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167  -13.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941  -12.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418  -12.7291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828  -11.4066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192  -11.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669  -11.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782  -12.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078  -10.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601   -9.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442   -9.9645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329   -9.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806   -9.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -9.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920  -10.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -8.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -8.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -8.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  4  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  4  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 56 57  1  4  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 57 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 16 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0215955

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC(C)(O)C1CC(O)=NC(CO)C(O)=NC(C)C(O)=NC(CC(O)=O)C(O)=NC(C)C(O)=NC(CO)C(O)=NC(CO)C(O)=NC(C(C)O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C40H69N7O16/c1-6-7-8-9-10-11-12-13-14-15-16-40(5,62)29-18-30(52)43-26(19-48)36(58)42-22(2)33(55)44-25(17-31(53)54)35(57)41-23(3)34(56)45-27(20-49)37(59)46-28(21-50)38(60)47-32(24(4)51)39(61)63-29/h22-29,32,48-51,62H,6-21H2,1-5H3,(H,41,57)(H,42,58)(H,43,52)(H,44,55)(H,45,56)(H,46,59)(H,47,60)(H,53,54)

> <INCHI_KEY>
WKSAMKWFSYJCOB-UHFFFAOYSA-N

> <FORMULA>
C40H69N7O16

> <MOLECULAR_WEIGHT>
904.025

> <EXACT_MASS>
903.48007917

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
94.39289164847975

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[5,8,11,14,17,20,23-heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid

> <JCHEM_LOGP>
2.4646350523333322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.948681449446589

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.504804669316372

> <JCHEM_POLAR_SURFACE_AREA>
392.8800000000001

> <JCHEM_REFRACTIVITY>
222.46930000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[5,8,11,14,17,20,23-heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -11.090 -13.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.756 -12.337   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.423 -13.107   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.089 -12.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.755 -13.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.422 -12.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.088 -13.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.754 -12.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.421 -13.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.913 -12.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.247 -13.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.581 -12.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.914 -13.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.144 -14.440   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.684 -11.773   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.248 -13.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.522 -12.361   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.048 -12.154   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.776 -10.797   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       8.717 -13.541   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      10.247 -14.246   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.485 -13.329   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.311 -11.799   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.455 -15.772   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.238 -16.714   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      11.881 -16.355   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      12.088 -17.880   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.871 -18.823   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.514 -18.463   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.731 -17.521   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      13.722 -19.989   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      15.147 -20.572   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.365 -19.629   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.790 -20.212   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      19.008 -19.269   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      17.998 -21.738   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      15.355 -22.098   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      16.780 -22.681   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      14.137 -23.041   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      14.345 -24.567   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.771 -25.150   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.128 -25.510   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.335 -27.036   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      11.702 -24.927   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      11.494 -23.401   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.277 -24.344   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.485 -25.870   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.069 -22.818   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.851 -23.761   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0       9.861 -21.292   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       8.436 -20.709   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.218 -21.652   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       7.426 -23.178   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.228 -19.183   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.446 -18.240   0.000  0.00  0.00           O+0
HETATM   56  N   UNK     0       6.803 -18.600   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       6.595 -17.074   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.377 -18.017   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.952 -17.434   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       5.585 -19.543   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       5.169 -16.491   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       3.630 -16.539   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.962 -14.966   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17   63                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58   61                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   57   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   16                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  126    0
END

View in JSmol

Synonyms

Value	Source
2-[5,8,11,14,17,20,23-Heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetate	Generator

Chemical Formula

C₄₀H₆₉N₇O₁₆

Average Mass

904.0250 Da

Monoisotopic Mass

903.48008 Da

IUPAC Name

2-[5,8,11,14,17,20,23-heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(C)(O)C1CC(O)=NC(CO)C(O)=NC(C)C(O)=NC(CC(O)=O)C(O)=NC(C)C(O)=NC(CO)C(O)=NC(CO)C(O)=NC(C(C)O)C(=O)O1

InChI Identifier

InChI=1S/C40H69N7O16/c1-6-7-8-9-10-11-12-13-14-15-16-40(5,62)29-18-30(52)43-26(19-48)36(58)42-22(2)33(55)44-25(17-31(53)54)35(57)41-23(3)34(56)45-27(20-49)37(59)46-28(21-50)38(60)47-32(24(4)51)39(61)63-29/h22-29,32,48-51,62H,6-21H2,1-5H3,(H,41,57)(H,42,58)(H,43,52)(H,44,55)(H,45,56)(H,46,59)(H,47,60)(H,53,54)

InChI Key

WKSAMKWFSYJCOB-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Tertiary alcohol
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary alcohol
Secondary carboxylic acid amide
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.46	ChemAxon
pKa (Strongest Acidic)	2.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	392.88 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	222.47 m³·mol⁻¹	ChemAxon
Polarizability	94.39 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	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

78141538

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [5,8,11,14,17,20,23-heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid (NP0215955)

MOL for NP0215955 ([5,8,11,14,17,20,23-heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid)

3D MOL for NP0215955 ([5,8,11,14,17,20,23-heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid)

3D SDF for NP0215955 ([5,8,11,14,17,20,23-heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid)

3D-SDF for NP0215955 ([5,8,11,14,17,20,23-heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid)

PDB for NP0215955 ([5,8,11,14,17,20,23-heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid)

3D PDB for NP0215955 ([5,8,11,14,17,20,23-heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid)

SMILES for NP0215955 ([5,8,11,14,17,20,23-heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid)

INCHI for NP0215955 ([5,8,11,14,17,20,23-heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid)

Structure for NP0215955 ([5,8,11,14,17,20,23-heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid)

3D Structure for NP0215955 ([5,8,11,14,17,20,23-heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid)