NP-MRD: Showing NP-Card for (15e,17z,19z,21z,23e)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,9,29-pentahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid (NP0279657)

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Record Information

Version

2.0

Created at

2022-09-09 05:07:36 UTC

Updated at

2022-09-09 05:07:36 UTC

NP-MRD ID

NP0279657

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(15e,17z,19z,21z,23e)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,9,29-pentahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid

Description

(15Z,17Z,19Z,21Z,23Z)-25-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-13-(butan-2-yl)-1,3,4,9,29-pentahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]Hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. (15e,17z,19z,21z,23e)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,9,29-pentahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid is found in Streptomyces eurocidicus. Based on a literature review very few articles have been published on (15Z,17Z,19Z,21Z,23Z)-25-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-13-(butan-2-yl)-1,3,4,9,29-pentahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]Hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121553D          

117119  0  0  0  0            999 V2000
    7.3712   -4.4441    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728   -3.6839    0.6419 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3855   -2.2292    0.7494 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8535   -1.8492    2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743   -1.2954    0.1742 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9927   -1.4176    0.8204 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1567   -2.4520    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -2.1651   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   -0.9611   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261   -0.5564    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -1.2408    1.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358   -2.5064    2.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   -3.0840    1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -2.7015    2.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953   -1.3162    2.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753   -0.5064    1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -1.0127    0.0645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3026   -0.9866    0.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843   -2.2408    0.3515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9184   -2.4353   -0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1903   -3.8212   -0.5045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8722   -4.2909   -1.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9529   -4.0967    0.7589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3939   -5.1718    1.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8947   -2.8914    1.6946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7001   -1.8315    1.1331 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4474   -2.4101    1.7484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3869   -1.2191    2.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857   -0.3178   -1.1661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8694    1.1147   -1.2635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8368    1.8888   -0.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227    3.1801   -0.4679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5703    3.3656    0.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    4.0865   -0.7371 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1014    3.6814    0.1680 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1223    3.0353   -0.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757    4.8961    0.8638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2277    5.9666    0.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    5.2370    0.2108 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0512    4.3578    0.8385 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1165    4.1026   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426    5.0023   -0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089    2.7387   -0.2014 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3441    2.5556   -1.5846 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3744    3.4710   -1.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8634    1.1361   -1.7306 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5284    0.7979   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909    1.2370   -0.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570    0.0266    0.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690    3.6424   -1.3383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1331    3.1179   -2.7334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2071    3.5260   -3.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    1.6048   -2.6639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1839    1.1232   -3.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379    0.3715   -3.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222    1.4938   -4.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1852   -5.5528    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1387   -4.2544    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7478   -4.1100    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   -4.0370    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -3.9247   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.0806    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6158   -0.8099    2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9471   -1.9777    2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3774   -2.5767    2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101   -1.4450   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525   -0.3948    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -1.7011    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -3.4861    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -2.8864   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -0.3823   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    0.4010    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -0.6724    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -3.1156    2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5885   -3.9141    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370   -3.4573    2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954   -0.8327    3.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467    0.5029    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877   -2.1086   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452   -3.0537    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2196   -4.3860   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7035   -3.6694   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1020   -4.2609   -2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1264   -5.3571   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9869   -4.3623    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4846   -5.0467    2.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2024   -3.2080    2.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4611   -1.5566    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1683   -2.1528    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663   -3.1507    2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2796   -0.4327    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658   -0.3785   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693   -0.8834   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578    1.2742   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173    4.3045    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    3.8703   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108    5.1617   -0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851    2.9918    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859    3.2619   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    4.6774    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    6.0992    1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    6.3057    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999    5.0254   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188    3.4185    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    4.8965    1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4964    2.7159    0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    1.9632   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319    2.6836   -2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6731    3.7652   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5795    1.1393   -2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    0.4816   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    4.7307   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422    3.2182   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633    3.4683   -3.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336    4.5017   -3.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849    1.2760   -2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012    1.8622   -5.3183 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  1  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  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
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 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
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 32 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
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 49  5  1  0  0  0  0
 27 19  1  0  0  0  0
 53 30  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
  2 60  1  0  0  0  0
  2 61  1  0  0  0  0
  3 62  1  6  0  0  0
  4 63  1  0  0  0  0
  4 64  1  0  0  0  0
  4 65  1  0  0  0  0
  5 66  1  6  0  0  0
  6 67  1  0  0  0  0
  6 68  1  0  0  0  0
  7 69  1  0  0  0  0
  8 70  1  0  0  0  0
  9 71  1  0  0  0  0
 10 72  1  0  0  0  0
 11 73  1  0  0  0  0
 12 74  1  0  0  0  0
 13 75  1  0  0  0  0
 14 76  1  0  0  0  0
 15 77  1  0  0  0  0
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 19 80  1  6  0  0  0
 21 81  1  1  0  0  0
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 51114  1  6  0  0  0
 52115  1  0  0  0  0
 53116  1  6  0  0  0
 56117  1  0  0  0  0
M  END

     RDKit          3D

117119  0  0  0  0  0  0  0  0999 V2000
    7.3712   -4.4441    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728   -3.6839    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855   -2.2292    0.7494 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8535   -1.8492    2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743   -1.2954    0.1742 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9927   -1.4176    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -2.4520    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -2.1651   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   -0.9611   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121553D          

117119  0  0  0  0            999 V2000
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    7.1852   -5.5528    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1387   -4.2544    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7478   -4.1100    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   -4.0370    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -3.9247   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.0806    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6158   -0.8099    2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9471   -1.9777    2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3774   -2.5767    2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101   -1.4450   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525   -0.3948    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -1.7011    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -3.4861    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -2.8864   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3733    0.4010    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -0.6724    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -3.1156    2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5885   -3.9141    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8502    4.6774    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6731    3.7652   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5795    1.1393   -2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    0.4816   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    4.7307   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422    3.2182   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633    3.4683   -3.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336    4.5017   -3.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849    1.2760   -2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012    1.8622   -5.3183 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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 27 19  1  0  0  0  0
 53 30  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
  2 60  1  0  0  0  0
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  3 62  1  6  0  0  0
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  7 69  1  0  0  0  0
  8 70  1  0  0  0  0
  9 71  1  0  0  0  0
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 56117  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0279657

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1([H])[C@@]([H])(O[H])C([H])([H])[C@@]2(O[H])O[C@]1([H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(N([H])[H])[C@]1([H])O[H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H61NO15/c1-4-23(2)31-15-13-11-9-7-5-6-8-10-12-14-27(54-39-37(49)35(41)36(48)24(3)53-39)20-32-34(38(50)51)30(46)22-40(52,56-32)21-29(45)28(44)17-16-25(42)18-26(43)19-33(47)55-31/h5-14,23-24,26-32,34-37,39,43-46,48-49,52H,4,15-22,41H2,1-3H3,(H,50,51)/b6-5-,9-7-,10-8-,13-11-,14-12-/t23-,24+,26+,27+,28+,29+,30-,31+,32+,34+,35-,36+,37-,39-,40-/m0/s1

> <INCHI_KEY>
ISJFQHRNXXQEGT-KEUCJMSPSA-N

> <FORMULA>
C40H61NO15

> <MOLECULAR_WEIGHT>
795.92

> <EXACT_MASS>
795.404120268

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
82.88180884367695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4R,9R,13R,15Z,17Z,19Z,21Z,23Z,25S,27R,28R,29S)-25-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-13-[(2S)-butan-2-yl]-1,3,4,9,29-pentahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid

> <ALOGPS_LOGP>
-2.87

> <JCHEM_LOGP>
-1.2899591048051933

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.821969770155434

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.61159308960049

> <JCHEM_PKA_STRONGEST_BASIC>
9.113090936208224

> <JCHEM_POLAR_SURFACE_AREA>
275.98999999999995

> <JCHEM_REFRACTIVITY>
205.94760000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4R,9R,13R,15Z,17Z,19Z,21Z,23Z,25S,27R,28R,29S)-25-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-13-[(2S)-butan-2-yl]-1,3,4,9,29-pentahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

117119  0  0  0  0  0  0  0  0999 V2000
    7.3712   -4.4441    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728   -3.6839    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855   -2.2292    0.7494 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8535   -1.8492    2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743   -1.2954    0.1742 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9927   -1.4176    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -2.4520    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -2.1651   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   -0.9611   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261   -0.5564    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -1.2408    1.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358   -2.5064    2.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   -3.0840    1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -2.7015    2.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953   -1.3162    2.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753   -0.5064    1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -1.0127    0.0645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3026   -0.9866    0.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843   -2.2408    0.3515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9184   -2.4353   -0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1903   -3.8212   -0.5045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8722   -4.2909   -1.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9529   -4.0967    0.7589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3939   -5.1718    1.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8947   -2.8914    1.6946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7001   -1.8315    1.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4474   -2.4101    1.7484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3869   -1.2191    2.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857   -0.3178   -1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694    1.1147   -1.2635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8368    1.8888   -0.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227    3.1801   -0.4679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5703    3.3656    0.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    4.0865   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    3.6814    0.1680 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1223    3.0353   -0.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757    4.8961    0.8638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2277    5.9666    0.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    5.2370    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512    4.3578    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165    4.1026   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426    5.0023   -0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089    2.7387   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441    2.5556   -1.5846 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3744    3.4710   -1.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8634    1.1361   -1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284    0.7979   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909    1.2370   -0.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570    0.0266    0.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690    3.6424   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
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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       7.371  -4.444   0.967  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.073  -3.684   0.642  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.386  -2.229   0.749  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.854  -1.849   2.144  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.374  -1.295   0.174  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.993  -1.418   0.820  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.157  -2.452   0.180  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.199  -2.165  -0.688  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.402  -0.961  -0.585  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.926  -0.556   0.568  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.061  -1.241   1.840  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.736  -2.506   2.041  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.548  -3.084   1.727  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.706  -2.701   2.249  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.095  -1.316   2.357  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.275  -0.506   1.321  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.950  -1.013   0.065  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.303  -0.987   0.301  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.884  -2.241   0.352  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.918  -2.435  -0.546  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.190  -3.821  -0.504  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.872  -4.291  -1.746  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.953  -4.097   0.759  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.394  -5.172   1.482  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.895  -2.891   1.695  0.00  0.00           C+0
HETATM   26  N   UNK     0      -7.700  -1.831   1.133  0.00  0.00           N+0
HETATM   27  C   UNK     0      -5.447  -2.410   1.748  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.387  -1.219   2.488  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.486  -0.318  -1.166  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.869   1.115  -1.264  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.837   1.889  -0.738  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.223   3.180  -0.468  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.570   3.366   0.871  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.039   4.087  -0.737  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.101   3.681   0.168  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.122   3.035  -0.535  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.676   4.896   0.864  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.228   5.967   0.741  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.990   5.237   0.211  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.051   4.358   0.839  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.117   4.103  -0.171  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.443   5.002  -0.905  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.709   2.739  -0.201  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.344   2.556  -1.585  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.374   3.471  -1.740  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.863   1.136  -1.731  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.528   0.798  -0.449  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.691   1.237  -0.255  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.857   0.027   0.468  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.369   3.642  -1.338  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.133   3.118  -2.733  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.207   3.526  -3.515  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.128   1.605  -2.664  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.184   1.123  -3.663  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.238   0.372  -3.349  0.00  0.00           O+0
HETATM   56  O   UNK     0      -2.322   1.494  -4.986  0.00  0.00           O+0
HETATM   57  H   UNK     0       7.185  -5.553   0.939  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.139  -4.254   0.191  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.748  -4.110   1.939  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.368  -4.037   1.432  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.782  -3.925  -0.381  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.314  -2.081   0.109  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.616  -0.810   2.400  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.947  -1.978   2.271  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.377  -2.577   2.838  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.310  -1.445  -0.904  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.553  -0.395   0.714  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.179  -1.701   1.877  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.316  -3.486   0.417  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.046  -2.886  -1.488  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.183  -0.382  -1.468  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.373   0.401   0.570  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.463  -0.672   2.708  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.559  -3.116   2.487  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.589  -3.914   1.032  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.437  -3.457   2.657  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.295  -0.833   3.335  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.947   0.503   1.371  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.688  -2.109  -0.055  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.145  -3.054   0.194  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.220  -4.386  -0.423  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.704  -3.669  -2.086  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.102  -4.261  -2.568  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.126  -5.357  -1.628  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.987  -4.362   0.539  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.485  -5.047   2.461  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.202  -3.208   2.696  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.461  -1.557   1.804  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.168  -2.153   0.260  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.866  -3.151   2.325  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.280  -0.433   1.907  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.366  -0.379  -1.165  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.769  -0.883  -2.100  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.758   1.274  -0.612  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.617   4.305   1.113  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.702   3.870  -1.788  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.311   5.162  -0.630  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.285   2.992   0.959  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.086   3.262  -1.502  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.850   4.677   1.939  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.753   6.099   1.560  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.188   6.306   0.426  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.000   5.025  -0.881  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.619   3.418   1.219  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.464   4.896   1.720  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.496   2.716   0.588  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.944   1.963  -0.061  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.532   2.684  -2.323  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.673   3.765  -0.842  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.580   1.139  -2.574  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.999   0.482  -1.948  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.447   4.731  -1.403  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.342   3.218  -1.001  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.163   3.468  -3.151  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.334   4.502  -3.499  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.185   1.276  -2.895  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.201   1.862  -5.318  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3   60   61                                             
CONECT    3    2    4    5   62                                             
CONECT    4    3   63   64   65                                             
CONECT    5    3    6   49   66                                             
CONECT    6    5    7   67   68                                             
CONECT    7    6    8   69                                                  
CONECT    8    7    9   70                                                  
CONECT    9    8   10   71                                                  
CONECT   10    9   11   72                                                  
CONECT   11   10   12   73                                                  
CONECT   12   11   13   74                                                  
CONECT   13   12   14   75                                                  
CONECT   14   13   15   76                                                  
CONECT   15   14   16   77                                                  
CONECT   16   15   17   78                                                  
CONECT   17   16   18   29   79                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   27   80                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23   81                                             
CONECT   22   21   82   83   84                                             
CONECT   23   21   24   25   85                                             
CONECT   24   23   86                                                       
CONECT   25   23   26   27   87                                             
CONECT   26   25   88   89                                                  
CONECT   27   25   28   19   90                                             
CONECT   28   27   91                                                       
CONECT   29   17   30   92   93                                             
CONECT   30   29   31   53   94                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34   50                                             
CONECT   33   32   95                                                       
CONECT   34   32   35   96   97                                             
CONECT   35   34   36   37   98                                             
CONECT   36   35   99                                                       
CONECT   37   35   38   39  100                                             
CONECT   38   37  101                                                       
CONECT   39   37   40  102  103                                             
CONECT   40   39   41  104  105                                             
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44  106  107                                             
CONECT   44   43   45   46  108                                             
CONECT   45   44  109                                                       
CONECT   46   44   47  110  111                                             
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    5                                                       
CONECT   50   32   51  112  113                                             
CONECT   51   50   52   53  114                                             
CONECT   52   51  115                                                       
CONECT   53   51   54   30  116                                             
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54  117                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    6                                                            
CONECT   68    6                                                            
CONECT   69    7                                                            
CONECT   70    8                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   15                                                            
CONECT   78   16                                                            
CONECT   79   17                                                            
CONECT   80   19                                                            
CONECT   81   21                                                            
CONECT   82   22                                                            
CONECT   83   22                                                            
CONECT   84   22                                                            
CONECT   85   23                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   26                                                            
CONECT   90   27                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   33                                                            
CONECT   96   34                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   36                                                            
CONECT  100   37                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   39                                                            
CONECT  104   40                                                            
CONECT  105   40                                                            
CONECT  106   43                                                            
CONECT  107   43                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   46                                                            
CONECT  112   50                                                            
CONECT  113   50                                                            
CONECT  114   51                                                            
CONECT  115   52                                                            
CONECT  116   53                                                            
CONECT  117   56                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  238    0
END

RDKit          3D

117119  0  0  0  0  0  0  0  0999 V2000
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 29 92  1  0
 29 93  1  0
 30 94  1  1
 33 95  1  0
 34 96  1  0
 34 97  1  0
 35 98  1  1
 36 99  1  0
 37100  1  1
 38101  1  0
 39102  1  0
 39103  1  0
 40104  1  0
 40105  1  0
 43106  1  0
 43107  1  0
 44108  1  6
 45109  1  0
 46110  1  0
 46111  1  0
 50112  1  0
 50113  1  0
 51114  1  6
 52115  1  0
 53116  1  6
 56117  1  0
M  END

View in JSmol

Synonyms

Value	Source
(15Z,17Z,19Z,21Z,23Z)-25-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-13-(butan-2-yl)-1,3,4,9,29-pentahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylate	Generator

Chemical Formula

C₄₀H₆₁NO₁₅

Average Mass

795.9200 Da

Monoisotopic Mass

795.40412 Da

IUPAC Name

(1R,3R,4R,9R,13R,15Z,17Z,19Z,21Z,23Z,25S,27R,28R,29S)-25-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-13-[(2S)-butan-2-yl]-1,3,4,9,29-pentahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1([H])[C@@]([H])(O[H])C([H])([H])[C@@]2(O[H])O[C@]1([H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(N([H])[H])[C@]1([H])O[H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H61NO15/c1-4-23(2)31-15-13-11-9-7-5-6-8-10-12-14-27(54-39-37(49)35(41)36(48)24(3)53-39)20-32-34(38(50)51)30(46)22-40(52,56-32)21-29(45)28(44)17-16-25(42)18-26(43)19-33(47)55-31/h5-14,23-24,26-32,34-37,39,43-46,48-49,52H,4,15-22,41H2,1-3H3,(H,50,51)/b6-5-,9-7-,10-8-,13-11-,14-12-/t23-,24+,26+,27+,28+,29+,30-,31+,32+,34+,35-,36+,37-,39-,40-/m0/s1

InChI Key

ISJFQHRNXXQEGT-KEUCJMSPSA-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
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

Species Name	Source	Reference
Streptomyces eurocidicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Oxane
Hydroxy acid
Dicarboxylic acid or derivatives
Monosaccharide
Hemiacetal
Cyclic ketone
Secondary alcohol
Ketone
Amino acid or derivatives
Carboxylic acid ester
1,2-aminoalcohol
Lactone
Amino acid
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Aldehyde
Alcohol
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	-2.9	ALOGPS
logP	-1.3	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	275.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	205.95 m³·mol⁻¹	ChemAxon
Polarizability	82.88 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	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

57487417

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24893428

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (15e,17z,19z,21z,23e)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,9,29-pentahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid (NP0279657)

MOL for NP0279657 ((15e,17z,19z,21z,23e)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,9,29-pentahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid)

3D MOL for NP0279657 ((15e,17z,19z,21z,23e)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,9,29-pentahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid)

3D SDF for NP0279657 ((15e,17z,19z,21z,23e)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,9,29-pentahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid)

3D-SDF for NP0279657 ((15e,17z,19z,21z,23e)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,9,29-pentahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid)

PDB for NP0279657 ((15e,17z,19z,21z,23e)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,9,29-pentahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid)

3D PDB for NP0279657 ((15e,17z,19z,21z,23e)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,9,29-pentahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid)

SMILES for NP0279657 ((15e,17z,19z,21z,23e)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,9,29-pentahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid)

INCHI for NP0279657 ((15e,17z,19z,21z,23e)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,9,29-pentahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid)

Structure for NP0279657 ((15e,17z,19z,21z,23e)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,9,29-pentahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid)

3D Structure for NP0279657 ((15e,17z,19z,21z,23e)-25-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,9,29-pentahydroxy-7,11-dioxo-13-(sec-butyl)-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid)