NP-MRD: Showing NP-Card for 6-{[4-(dimethylamino)-5-hydroxy-6-{[(11e,13e)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate (NP0323633)

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Record Information

Version

2.0

Created at

2022-09-12 03:11:16 UTC

Updated at

2022-09-12 03:11:16 UTC

NP-MRD ID

NP0323633

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{[4-(dimethylamino)-5-hydroxy-6-{[(11e,13e)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate

Description

6-{[4-(Dimethylamino)-5-hydroxy-6-{[(11E,13E)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. 6-{[4-(dimethylamino)-5-hydroxy-6-{[(11e,13e)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate is found in Streptomyces djakartensis. Based on a literature review very few articles have been published on 6-{[4-(dimethylamino)-5-hydroxy-6-{[(11E,13E)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122205112D          

 55 57  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6144   -1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750   -1.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  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  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 34 49  1  0  0  0  0
 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
 50 54  1  0  0  0  0
 28 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
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   -4.4984   -1.2770    1.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3571   -3.6878   -0.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1598   -2.8594    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0002   -3.9277    1.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0739   -1.8743    0.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0766   -1.3819   -0.0852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8939   -2.4135   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9778   -0.4749    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2324    0.8036    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2108    2.0185    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9256    2.3452    1.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8197    2.1245    2.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5725    1.5220    2.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8907    0.8137    3.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871    1.6161    0.9204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1964    3.0583    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4324    1.4909    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627    1.2078    0.0876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8012    1.8047   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347    1.3102   -1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644    2.0291   -2.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324   -0.1514   -0.1639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5169   -0.0840   -0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895   -0.2142   -1.1745 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3421   -1.2329   -1.1996 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0950   -1.3092   -2.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -0.0595   -0.3354 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1613   -0.0924   -0.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4440   -2.8978    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144   -1.3174   -1.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4565   -0.5021    1.0197 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6667   -0.1443    0.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9041   -0.2772    0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9555   -0.7276    2.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0917    0.1364    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3720   -0.0608    0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5032    0.4019    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4969   -1.5145    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6400    0.7539    1.1376 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7255    1.6077   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579    0.5853    1.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.2458   -0.7975 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0558    2.1567   -1.4164 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392    1.9581   -2.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    3.3832   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    1.0704   -1.5601 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0111    1.2797   -2.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7069   -2.8487    2.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6154   -1.8306    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5944   -4.3660   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3735   -3.6850   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7710   -1.9989   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5742   -0.7796   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8938   -1.9495   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4836   -2.6708   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0996   -3.3048   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6200   -0.4074    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9815   -0.9950    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4604    0.6882   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4353    2.8865   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7954    2.8546    2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8500    2.4595    3.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3782    0.9747    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8210    3.5962    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444    3.6312    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7634    3.1088   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237    2.5357    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2790    0.8944    2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371    1.8675    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    1.5513   -2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567    2.9197   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4626    0.3344   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116   -0.3036   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -0.3477   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1250   -0.9216   -2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572   -2.3937   -2.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -0.8793   -3.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147   -0.3136    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470   -0.5916    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7712   -2.5000    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -1.9779    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536   -3.4236    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150   -3.5449   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5189   -2.8266    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472   -1.2459   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6451   -0.8869    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9128    1.1927   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5349   -1.6457    2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4481   -1.8960    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653    1.3683    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9551    2.9797   -3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4467    4.0103   -0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1694    3.9178   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7717    1.8889   -1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44101  1  0
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 48110  1  0
 48111  1  0
 50112  1  1
 54119  1  1
 55120  1  0
 52113  1  0
 52114  1  0
 52115  1  0
 53116  1  0
 53117  1  0
 53118  1  0
M  END


  Mrv1652309122205112D          

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    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 22 26  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 39 47  1  0  0  0  0
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 47 49  1  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
 50 54  1  0  0  0  0
 28 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323633

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)CC(=O)OC(C)C\C=C\C=C\C(=O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(C1O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H65NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-27,29,32-39,44,47-48H,14,16,18-21H2,1-10H3/b12-11+,15-13+

> <INCHI_KEY>
SSANHLOZXYEHCY-NOVYJZLUSA-N

> <FORMULA>
C40H65NO14

> <MOLECULAR_WEIGHT>
783.953

> <EXACT_MASS>
783.440505777

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
83.72376894327489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[4-(dimethylamino)-5-hydroxy-6-{[(11E,13E)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate

> <JCHEM_LOGP>
3.3646026543333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.564789030905551

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.679200161936212

> <JCHEM_PKA_STRONGEST_BASIC>
7.195317762619818

> <JCHEM_POLAR_SURFACE_AREA>
196.82

> <JCHEM_REFRACTIVITY>
201.08750000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{[4-(dimethylamino)-5-hydroxy-6-{[(11E,13E)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.762  -4.326   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.347  -3.440   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.327  -3.440   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       8.002  -9.240   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   22    3   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   54                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   50                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   49                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   39   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   34                                                       
CONECT   50   32   51   54                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   50   28   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

View in JSmol

Synonyms

Value	Source
6-{[4-(dimethylamino)-5-hydroxy-6-{[(11E,13E)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₄₀H₆₅NO₁₄

Average Mass

783.9530 Da

Monoisotopic Mass

783.44051 Da

IUPAC Name

6-{[4-(dimethylamino)-5-hydroxy-6-{[(11E,13E)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(O)CC(=O)OC(C)C\C=C\C=C\C(=O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(C1O)N(C)C

InChI Identifier

InChI=1S/C40H65NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-27,29,32-39,44,47-48H,14,16,18-21H2,1-10H3/b12-11+,15-13+

InChI Key

SSANHLOZXYEHCY-NOVYJZLUSA-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

Species Name	Source	Reference
Streptomyces djakartensis	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
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Alpha-hydrogen aldehyde
Tertiary alcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Aldehyde
Organic nitrogen compound
Amine
Organonitrogen compound
Organopnictogen compound
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	3.36	ChemAxon
pKa (Strongest Acidic)	12.68	ChemAxon
pKa (Strongest Basic)	7.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	196.82 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	201.09 m³·mol⁻¹	ChemAxon
Polarizability	83.72 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4945105

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23305239

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{[4-(dimethylamino)-5-hydroxy-6-{[(11e,13e)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate (NP0323633)

MOL for NP0323633 (6-{[4-(dimethylamino)-5-hydroxy-6-{[(11e,13e)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

3D MOL for NP0323633 (6-{[4-(dimethylamino)-5-hydroxy-6-{[(11e,13e)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

3D SDF for NP0323633 (6-{[4-(dimethylamino)-5-hydroxy-6-{[(11e,13e)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

3D-SDF for NP0323633 (6-{[4-(dimethylamino)-5-hydroxy-6-{[(11e,13e)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

PDB for NP0323633 (6-{[4-(dimethylamino)-5-hydroxy-6-{[(11e,13e)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

3D PDB for NP0323633 (6-{[4-(dimethylamino)-5-hydroxy-6-{[(11e,13e)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

SMILES for NP0323633 (6-{[4-(dimethylamino)-5-hydroxy-6-{[(11e,13e)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

INCHI for NP0323633 (6-{[4-(dimethylamino)-5-hydroxy-6-{[(11e,13e)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

Structure for NP0323633 (6-{[4-(dimethylamino)-5-hydroxy-6-{[(11e,13e)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

3D Structure for NP0323633 (6-{[4-(dimethylamino)-5-hydroxy-6-{[(11e,13e)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)