NP-MRD: Showing NP-Card for n-[2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)ethylidene]ethanehydrazonic acid (NP0226376)

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Record Information

Version

2.0

Created at

2022-09-06 05:23:28 UTC

Updated at

2022-09-06 05:23:28 UTC

NP-MRD ID

NP0226376

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)ethylidene]ethanehydrazonic acid

Description

N-[2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]Heptadec-14-en-10-yl)ethylidene]ethanehydrazonic 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. N-[2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]Heptadec-14-en-10-yl)ethylidene]ethanehydrazonic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171512342D          

 45 47  0  0  0  0            999 V2000
    3.9069    1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    0.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -1.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3109   -0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0685   -0.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148   -1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398   -1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572   -1.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188   -2.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9725   -0.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7301   -0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3917   -1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2957   -1.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380   -2.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4420   -3.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9573   -2.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8612   -3.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7149   -2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612   -2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228   -2.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267   -3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5883   -4.2252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4923   -5.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347   -5.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386   -6.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731   -4.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -2.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075   -3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -4.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499   -3.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -4.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883   -3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227   -2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -1.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380   -1.4344    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 36  1  4  0  0  0
 38 39  2  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
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
    3.2998   -4.6762   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822   -3.3247   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458   -2.2187   -1.2023 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2504   -2.0945   -2.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593   -1.4918   -2.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248   -1.5877   -4.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -0.7434   -2.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   -1.2289   -2.4814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6477   -2.2044   -1.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -0.1640   -2.4908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831    0.8168   -3.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2972   -2.4768    2.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893   -3.0042    1.2600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3885   -4.2633    0.9416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -5.3015    1.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890   -4.7142   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031   -1.9767    0.2787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6914   -1.8743    0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137    1.8753   -1.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1673    2.7989   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355    4.1963   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047    4.8003    0.6784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    6.1435    0.8825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142    7.1194   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308    8.5667    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    6.7436   -1.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    1.9095    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0230    2.9874   -0.0916 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7858    2.8097   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166    3.1004    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    3.7199    2.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 22 74  1  0
 25 77  1  6
 26 78  1  0
 26 79  1  0
 27 80  1  0
 29 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  6
 35 88  1  0
 35 89  1  0
 35 90  1  0
 38 91  1  0
 39 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 43 96  1  1
 44 97  1  6
 45 98  1  0
 45 99  1  0
 45100  1  0
M  END


  Mrv1533004171512342D          

 45 47  0  0  0  0            999 V2000
    3.9069    1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    0.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -1.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3109   -0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0685   -0.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148   -1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398   -1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572   -1.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188   -2.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9725   -0.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7301   -0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3917   -1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2957   -1.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380   -2.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4420   -3.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9573   -2.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8612   -3.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7149   -2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612   -2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228   -2.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267   -3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5883   -4.2252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4923   -5.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347   -5.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386   -6.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731   -4.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -2.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075   -3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -4.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499   -3.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -4.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883   -3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227   -2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -1.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380   -1.4344    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 36  1  4  0  0  0
 38 39  2  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
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226376

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC=NNC(C)=O)CC(C)C(=O)C=CC2(C)OC2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C33H55N3O9/c1-10-27-21(5)31-33(7,45-31)13-11-25(38)18(2)15-23(12-14-34-35-22(6)37)30(20(4)26(39)17-28(40)43-27)44-32-29(41)24(36(8)9)16-19(3)42-32/h11,13-14,18-21,23-24,26-27,29-32,39,41H,10,12,15-17H2,1-9H3,(H,35,37)

> <INCHI_KEY>
BEYPIGLXIHAEAA-UHFFFAOYSA-N

> <FORMULA>
C33H55N3O9

> <MOLECULAR_WEIGHT>
637.815

> <EXACT_MASS>
637.393830363

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
69.57679482965945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'-[2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)ethylidene]acetohydrazide

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.101602317333333

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.881886507239656

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.921614870084985

> <JCHEM_PKA_STRONGEST_BASIC>
8.380888794120155

> <JCHEM_POLAR_SURFACE_AREA>
159.52

> <JCHEM_REFRACTIVITY>
168.34170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-[2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)ethylidene]acetohydrazide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       7.293   2.222   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.114   0.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.349  -0.228   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.763   0.382   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.998  -0.538   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.818  -2.068   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.412   0.071   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.647  -0.849   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.061  -0.239   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.468  -2.378   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.008  -2.397   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.053  -2.988   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.288  -3.908   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.703  -3.299   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.882  -1.769   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.296  -1.159   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.475   0.370   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.531  -2.079   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.352  -3.609   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.938  -4.219   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.758  -5.748   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      18.587  -4.529   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      18.408  -6.059   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.001  -3.920   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.874  -4.518   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.109  -5.438   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.930  -6.967   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      14.165  -7.887   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      13.986  -9.417   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      12.571 -10.026   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.392 -11.556   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.336  -9.106   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.460  -5.127   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.281  -6.657   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.516  -7.577   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.866  -7.266   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.687  -8.796   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.631  -6.346   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.811  -4.817   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.576  -3.897   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.656  -5.131   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.341  -2.976   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.755  -2.367   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.169  -1.757   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.404  -2.677   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   14   21                                                  
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   12   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   25   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   40   44                                                  
CONECT   44   43    3   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Value	Source
N-[2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)ethylidene]ethanehydrazonate	Generator

Chemical Formula

C₃₃H₅₅N₃O₉

Average Mass

637.8150 Da

Monoisotopic Mass

637.39383 Da

IUPAC Name

N'-[2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)ethylidene]acetohydrazide

Traditional Name

N'-[2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)ethylidene]acetohydrazide

CAS Registry Number

Not Available

SMILES

CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC=NNC(C)=O)CC(C)C(=O)C=CC2(C)OC2C1C

InChI Identifier

InChI=1S/C33H55N3O9/c1-10-27-21(5)31-33(7,45-31)13-11-25(38)18(2)15-23(12-14-34-35-22(6)37)30(20(4)26(39)17-28(40)43-27)44-32-29(41)24(36(8)9)16-19(3)42-32/h11,13-14,18-21,23-24,26-27,29-32,39,41H,10,12,15-17H2,1-9H3,(H,35,37)

InChI Key

BEYPIGLXIHAEAA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 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
Azine
Oxane
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Cyclic ketone
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Acetal
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organic oxide
Amine
Alcohol
Organic nitrogen compound
Organopnictogen compound
Aldehyde
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	2.78	ALOGPS
logP	2.1	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	159.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	168.34 m³·mol⁻¹	ChemAxon
Polarizability	69.58 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

164307

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)ethylidene]ethanehydrazonic acid (NP0226376)

MOL for NP0226376 (n-[2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)ethylidene]ethanehydrazonic acid)

3D MOL for NP0226376 (n-[2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)ethylidene]ethanehydrazonic acid)

3D SDF for NP0226376 (n-[2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)ethylidene]ethanehydrazonic acid)

3D-SDF for NP0226376 (n-[2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)ethylidene]ethanehydrazonic acid)

PDB for NP0226376 (n-[2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)ethylidene]ethanehydrazonic acid)

3D PDB for NP0226376 (n-[2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)ethylidene]ethanehydrazonic acid)

SMILES for NP0226376 (n-[2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)ethylidene]ethanehydrazonic acid)

INCHI for NP0226376 (n-[2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)ethylidene]ethanehydrazonic acid)

Structure for NP0226376 (n-[2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)ethylidene]ethanehydrazonic acid)

3D Structure for NP0226376 (n-[2-(9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl)ethylidene]ethanehydrazonic acid)