NP-MRD: Showing NP-Card for 15-{[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]methyl}-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione (NP0306569)

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Record Information

Version

2.0

Created at

2022-09-10 23:07:23 UTC

Updated at

2022-09-10 23:07:23 UTC

NP-MRD ID

NP0306569

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-{[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]methyl}-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

Description

15-{[(4,5-Dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]methyl}-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. 15-{[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]methyl}-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione is found in Micromonospora griseorubida. 15-{[(4,5-Dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]methyl}-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191514522D          

 48 50  0  0  0  0            999 V2000
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   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
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   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    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
    3.9079    2.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   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  2  0  0  0  0
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 29  1  4  0  0  0
 31 32  2  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  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  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
    3.4737    0.8901   -1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302   -0.3272   -1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.2586   -0.6136 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7739   -1.3959   -0.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040   -2.2944   -1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199   -3.5421   -1.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -1.9995   -2.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8419   -2.0469    2.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1781   -1.7945    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618   -0.6956    0.3176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6701   -1.0467   -0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002    1.2931   -2.5284 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 22  1  0
 22 23  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 11 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 35  3  1  0
 46 38  1  0
 22 13  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  6
  7 55  1  0
  8 56  1  0
  9 57  1  6
 10 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  1
 13 62  1  1
 15 63  1  6
 16 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  6
 22 76  1  1
 23 77  1  0
 20 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 21 75  1  0
 24 78  1  1
 25 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  1
 28 85  1  0
 28 86  1  0
 28 87  1  0
 31 88  1  0
 32 89  1  0
 33 90  1  0
 34 91  1  0
 35 92  1  6
 36 93  1  0
 36 94  1  0
 38 95  1  6
 40 96  1  1
 41 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  6
 43101  1  0
 44102  1  1
 45103  1  0
 46104  1  6
 48105  1  0
 48106  1  0
 48107  1  0
M  END


  Mrv1533004191514522D          

 48 50  0  0  0  0            999 V2000
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   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
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   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    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
    3.9079    2.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   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  2  0  0  0  0
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 29  1  4  0  0  0
 31 32  2  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  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  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306569

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1OC(=O)C=CC(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)CC(C)C(=O)C=CC=CC1COC1OC(C)C(O)C(O)C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C36H59NO11/c1-10-28-25(19-44-36-34(43-9)32(42)30(40)24(6)46-36)13-11-12-14-27(38)21(3)17-22(4)33(20(2)15-16-29(39)47-28)48-35-31(41)26(37(7)8)18-23(5)45-35/h11-16,20-26,28,30-36,40-42H,10,17-19H2,1-9H3

> <INCHI_KEY>
FPIDCOOKEJFXFI-UHFFFAOYSA-N

> <FORMULA>
C36H59NO11

> <MOLECULAR_WEIGHT>
681.864

> <EXACT_MASS>
681.408811724

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
74.4842163871962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-{[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]methyl}-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
4.117125672666669

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.077396792810873

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.490393679191161

> <JCHEM_PKA_STRONGEST_BASIC>
8.380979874989244

> <JCHEM_POLAR_SURFACE_AREA>
153.45000000000002

> <JCHEM_REFRACTIVITY>
182.4153

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-{[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]methyl}-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.002  13.860   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002   7.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      10.669   3.080   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.295   5.523   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.001  16.170   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.667  18.480   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.667  20.020   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334  20.790   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001  20.790   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.001  22.330   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.668  20.790   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.668  17.710   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   13   20                                                  
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   11   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                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    3   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   38   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₉NO₁₁

Average Mass

681.8640 Da

Monoisotopic Mass

681.40881 Da

IUPAC Name

15-{[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]methyl}-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

Traditional Name

15-{[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]methyl}-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

CAS Registry Number

Not Available

SMILES

CCC1OC(=O)C=CC(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)CC(C)C(=O)C=CC=CC1COC1OC(C)C(O)C(O)C1OC

InChI Identifier

InChI=1S/C36H59NO11/c1-10-28-25(19-44-36-34(43-9)32(42)30(40)24(6)46-36)13-11-12-14-27(38)21(3)17-22(4)33(20(2)15-16-29(39)47-28)48-35-31(41)26(37(7)8)18-23(5)45-35/h11-16,20-26,28,30-36,40-42H,10,17-19H2,1-9H3

InChI Key

FPIDCOOKEJFXFI-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

Species Name	Source	Reference
Micromonospora griseorubida	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
O-glycosyl compound
Glycosyl compound
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
1,2-aminoalcohol
Lactone
Amino acid or derivatives
Ketone
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Aldehyde
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	2.97	ALOGPS
logP	4.12	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.49	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	153.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	182.42 m³·mol⁻¹	ChemAxon
Polarizability	74.48 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

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

3056298

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-{[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]methyl}-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione (NP0306569)

MOL for NP0306569 (15-{[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]methyl}-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

3D MOL for NP0306569 (15-{[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]methyl}-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

3D SDF for NP0306569 (15-{[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]methyl}-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

3D-SDF for NP0306569 (15-{[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]methyl}-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

PDB for NP0306569 (15-{[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]methyl}-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

3D PDB for NP0306569 (15-{[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]methyl}-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

SMILES for NP0306569 (15-{[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]methyl}-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

INCHI for NP0306569 (15-{[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]methyl}-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

Structure for NP0306569 (15-{[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]methyl}-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

3D Structure for NP0306569 (15-{[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]methyl}-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)