NP-MRD: Showing NP-Card for 6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3-(hydroxymethyl)-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione (NP0289421)

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Record Information

Version

2.0

Created at

2022-09-09 19:36:11 UTC

Updated at

2022-09-09 19:36:11 UTC

NP-MRD ID

NP0289421

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3-(hydroxymethyl)-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione

Description

6-{[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3-(hydroxymethyl)-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-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. 6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3-(hydroxymethyl)-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione is found in Saccharopolyspora erythraea. Based on a literature review very few articles have been published on 6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3-(hydroxymethyl)-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092221362D          

 51 53  0  0  0  0            999 V2000
   -0.1765   -0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4477    0.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8261    1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7343    0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9404    3.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  7 10  1  0  0  0  0
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 27 36  1  0  0  0  0
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 25 38  1  0  0  0  0
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 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  3 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

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   -0.0260    2.3392    2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    3.7930    4.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    3.2866    3.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627    4.7955    2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866    5.8075    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    5.4925    2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308    3.8039    3.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    5.2829    3.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739    3.3424   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180    5.4206   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    3.5846    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062    6.0147    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4308    4.8372    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484    5.3241    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  1
 16 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 10 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 36  1  0
 36 37  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 25 38  1  0
 38 39  1  0
 38 40  1  1
 38 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
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 48 50  1  0
 50 51  1  0
 50  3  1  0
 22 12  1  0
 36 27  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  1
  7 58  1  6
  8 59  1  0
  8 60  1  0
  9 61  1  0
 10 62  1  1
 12 63  1  1
 13 64  1  0
 13 65  1  0
 15 66  1  0
 15 67  1  0
 15 68  1  0
 17 69  1  0
 17 70  1  0
 17 71  1  0
 18 72  1  6
 19 73  1  0
 20 74  1  1
 21 75  1  0
 21 76  1  0
 21 77  1  0
 23 78  1  6
 24 79  1  0
 24 80  1  0
 24 81  1  0
 25 82  1  6
 27 83  1  6
 29 84  1  1
 30 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  6
 36 97  1  6
 37 98  1  0
 34 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 35 96  1  0
 39 99  1  0
 39100  1  0
 39101  1  0
 40102  1  0
 41103  1  0
 41104  1  0
 42105  1  1
 43106  1  0
 43107  1  0
 43108  1  0
 46109  1  6
 47110  1  0
 47111  1  0
 47112  1  0
 48113  1  6
 49114  1  0
 50115  1  1
 51116  1  0
 51117  1  0
 51118  1  0
M  END


  Mrv1652309092221362D          

 51 53  0  0  0  0            999 V2000
   -0.1765   -0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -0.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477    0.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    0.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    1.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343    0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987    1.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    1.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    3.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    4.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951    4.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713    4.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884    3.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486    2.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438    0.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    1.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726    2.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369    3.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    3.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    3.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464    3.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    4.0356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477    4.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    3.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821    2.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0546    2.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986    0.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573    0.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877   -1.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602   -1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863   -2.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -1.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -0.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -1.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768   -2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -2.0761    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
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 12 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 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
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  3 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289421

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1OC(=O)C(CO)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C37H67NO13/c1-13-26-20(4)29(41)21(5)28(40)18(2)15-36(8,45)33(51-35-30(42)25(38(10)11)14-19(3)47-35)22(6)31(24(17-39)34(44)49-26)50-27-16-37(9,46-12)32(43)23(7)48-27/h18-27,29-33,35,39,41-43,45H,13-17H2,1-12H3

> <INCHI_KEY>
ZQLOQWOXRVAVOI-UHFFFAOYSA-N

> <FORMULA>
C37H67NO13

> <MOLECULAR_WEIGHT>
733.937

> <EXACT_MASS>
733.461241221

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
80.21067599307707

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3-(hydroxymethyl)-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione

> <JCHEM_LOGP>
2.204659262666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.188488416203775

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.605952656464819

> <JCHEM_PKA_STRONGEST_BASIC>
8.380986939264465

> <JCHEM_POLAR_SURFACE_AREA>
193.91

> <JCHEM_REFRACTIVITY>
186.49290000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3-(hydroxymethyl)-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.329  -1.816   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.113  -2.356   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.302  -1.378   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.860  -0.837   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.606   0.682   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.836   1.222   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.795   1.660   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.542   3.179   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.100   3.720   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.237   1.120   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.984   2.639   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.173   3.618   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.920   5.137   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.489   6.647   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.754   7.525   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.844   8.046   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.733   9.304   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.551   5.576   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.258   6.944   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.184   4.588   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.664   4.162   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.615   3.078   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.426   2.099   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.114   3.477   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.868   1.559   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.057   2.537   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.804   4.057   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.362   4.597   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.109   6.116   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.667   6.656   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.298   7.095   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.740   6.554   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       8.929   7.533   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       8.676   9.052   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.371   6.993   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.993   5.035   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.435   4.495   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.122   0.040   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.904   1.366   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.574   0.553   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.564  -0.501   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.817  -2.020   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.259  -2.560   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.628  -2.998   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.881  -4.518   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.186  -2.458   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.933  -0.939   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.997  -3.437   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.250  -4.956   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.555  -2.897   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.366  -3.875   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   18                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   12                                                       
CONECT   23   10   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   32   27   37                                                  
CONECT   37   36                                                            
CONECT   38   25   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    3   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₇NO₁₃

Average Mass

733.9370 Da

Monoisotopic Mass

733.46124 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1OC(=O)C(CO)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1C

InChI Identifier

InChI=1S/C37H67NO13/c1-13-26-20(4)29(41)21(5)28(40)18(2)15-36(8,45)33(51-35-30(42)25(38(10)11)14-19(3)47-35)22(6)31(24(17-39)34(44)49-26)50-27-16-37(9,46-12)32(43)23(7)48-27/h18-27,29-33,35,39,41-43,45H,13-17H2,1-12H3

InChI Key

ZQLOQWOXRVAVOI-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
Saccharopolyspora erythraea	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
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Tertiary alcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Lactone
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Alcohol
Aldehyde
Amine
Primary alcohol
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	2.2	ChemAxon
pKa (Strongest Acidic)	12.61	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	193.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	186.49 m³·mol⁻¹	ChemAxon
Polarizability	80.21 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

74041723

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)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3-(hydroxymethyl)-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione (NP0289421)

MOL for NP0289421 (6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3-(hydroxymethyl)-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione)

3D MOL for NP0289421 (6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3-(hydroxymethyl)-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione)

3D SDF for NP0289421 (6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3-(hydroxymethyl)-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione)

3D-SDF for NP0289421 (6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3-(hydroxymethyl)-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione)

PDB for NP0289421 (6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3-(hydroxymethyl)-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione)

3D PDB for NP0289421 (6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3-(hydroxymethyl)-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione)

SMILES for NP0289421 (6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3-(hydroxymethyl)-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione)

INCHI for NP0289421 (6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3-(hydroxymethyl)-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione)

Structure for NP0289421 (6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3-(hydroxymethyl)-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione)

3D Structure for NP0289421 (6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3-(hydroxymethyl)-5,7,9,11,13-pentamethyl-1-oxacyclotetradecane-2,10-dione)