NP-MRD: Showing NP-Card for 9-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-3,10-diethyl-7-hydroxy-2-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione (NP0309690)

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Record Information

Version

2.0

Created at

2022-09-11 04:28:08 UTC

Updated at

2022-09-11 04:28:08 UTC

NP-MRD ID

NP0309690

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-3,10-diethyl-7-hydroxy-2-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

Description

18-Deoxo-18-dihydro-angolamycin belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review very few articles have been published on 18-deoxo-18-dihydro-angolamycin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112206282D          

 63 67  0  0  0  0            999 V2000
    4.1277   -1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -0.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048   -1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -1.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573    0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902    1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933    2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    2.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    2.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    2.8123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    3.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    4.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    4.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    4.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    5.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898    5.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    3.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    4.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    2.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    3.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    2.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    3.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    2.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    2.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    1.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6718    0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3112   -0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7735   -0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4129   -1.7359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8752   -2.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900   -1.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -0.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0587   -1.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8816   -1.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2422   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0652   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8644    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8183   -0.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3504   -1.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1669   -2.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6292   -2.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3440   -2.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570   -0.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7799   -0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4947    0.4901    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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 51 60  1  0  0  0  0
 49 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 43 63  1  0  0  0  0
M  END

     RDKit          3D

142146  0  0  0  0  0  0  0  0999 V2000
   -3.8690    1.9402   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379    1.1487    1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391   -0.3766    0.9408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1728   -0.9699    2.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -1.0703    2.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825   -0.5353    4.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -1.7050    2.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030   -1.6202    1.0410 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8823   -2.4190    0.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -0.2684    0.5106 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7756    0.4329    1.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -0.3731   -0.6811 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2612    0.0377   -0.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766   -0.8786   -0.4830 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9911   -1.4049    0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983   -1.4131    0.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9416   -1.6487    2.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209   -0.7107    2.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532   -2.1763    2.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877   -0.1883    0.0045 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2267   -0.3284   -0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9665    1.2590   -1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3536    0.8760   -1.6841 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.2750    0.6096   -0.5245 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3220   -0.1707   -0.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1608   -0.3689   -1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    0.5281   -1.8571 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1001    1.8409   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383    2.8912   -2.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -0.1714   -3.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -0.3762   -3.3863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2443    0.5023   -2.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0841   -2.2659   -2.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7153    0.0791    0.6229 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -10.5276   -1.3458    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364    2.5961    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671    2.5815   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2872    0.5042    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3940    1.4295   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112206282D          

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M  END
> <DATABASE_ID>
NP0309690

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CC(C)C(=O)C=CC2(C)OC2C(COC2OC(C)C(O)C(OC)C2OC)C(CC)OC(=O)CC(O)C(C)C1OC1CC(C(OC2CC(C)(O)C(O)C(C)O2)C(C)O1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H79NO16/c1-14-28-18-23(3)31(48)16-17-46(9)43(63-46)29(22-56-44-41(55-13)40(54-12)37(51)25(5)59-44)33(15-2)60-34(50)20-32(49)24(4)38(28)61-35-19-30(47(10)11)39(26(6)57-35)62-36-21-45(8,53)42(52)27(7)58-36/h16-17,23-30,32-33,35-44,49,51-53H,14-15,18-22H2,1-13H3

> <INCHI_KEY>
NFTFJIRKJOGZIX-UHFFFAOYSA-N

> <FORMULA>
C46H79NO16

> <MOLECULAR_WEIGHT>
902.129

> <EXACT_MASS>
901.539885468

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
98.42562263776121

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-3,10-diethyl-7-hydroxy-2-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

> <JCHEM_LOGP>
4.211608487000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.342219746903801

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.753475245013611

> <JCHEM_PKA_STRONGEST_BASIC>
8.332503988472684

> <JCHEM_POLAR_SURFACE_AREA>
213.89999999999995

> <JCHEM_REFRACTIVITY>
228.20210000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-3,10-diethyl-7-hydroxy-2-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       7.705  -2.074   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.378  -0.689   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.515   0.586   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.979   0.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.306  -0.909   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.169  -2.184   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.770  -1.018   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.097  -2.403   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.907   0.257   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.371   0.148   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.508   1.423   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.768   0.560   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.355   2.699   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.181   2.808   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.717   2.918   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.854   4.193   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.318   4.084   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.545   5.359   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.081   5.250   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.944   6.525   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.480   6.415   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.271   7.910   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.134   9.186   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.735   8.020   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.062   9.405   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.474   9.515   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.128   6.744   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.664   6.854   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.337   8.239   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.390   4.303   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.527   5.578   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.200   6.964   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.926   4.413   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.599   5.798   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.736   7.073   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.135   5.907   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.998   4.632   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.535   4.741   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.325   3.247   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.789   3.137   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.188   1.971   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.724   2.081   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.587   0.805   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.914  -0.580   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.777  -1.855   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      10.104  -3.240   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      10.967  -4.516   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.568  -3.350   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.313  -1.746   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.176  -3.021   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      14.712  -2.912   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.386  -1.526   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.922  -1.417   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.547   0.077   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      18.328  -0.788   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      17.785  -2.692   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      19.321  -2.583   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      17.111  -4.077   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      17.974  -5.353   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      15.575  -4.187   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      12.986  -0.361   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      14.523  -0.251   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      12.123   0.915   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   11   15                                                  
CONECT   15   14   16   30                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   18   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   15   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    3   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   63                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   49                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   45   50   61                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   60                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55   56                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   53   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   51                                                       
CONECT   61   49   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   43                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₇₉NO₁₆

Average Mass

902.1290 Da

Monoisotopic Mass

901.53989 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1CC(C)C(=O)C=CC2(C)OC2C(COC2OC(C)C(O)C(OC)C2OC)C(CC)OC(=O)CC(O)C(C)C1OC1CC(C(OC2CC(C)(O)C(O)C(C)O2)C(C)O1)N(C)C

InChI Identifier

InChI=1S/C46H79NO16/c1-14-28-18-23(3)31(48)16-17-46(9)43(63-46)29(22-56-44-41(55-13)40(54-12)37(51)25(5)59-44)33(15-2)60-34(50)20-32(49)24(4)38(28)61-35-19-30(47(10)11)39(26(6)57-35)62-36-21-45(8,53)42(52)27(7)58-36/h16-17,23-30,32-33,35-44,49,51-53H,14-15,18-22H2,1-13H3

InChI Key

NFTFJIRKJOGZIX-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
Macrolide
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Cyclic ketone
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Dialkyl ether
Oxirane
Ether
Alcohol
Organonitrogen compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Amine
Hydrocarbon derivative
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	4.21	ChemAxon
pKa (Strongest Acidic)	12.75	ChemAxon
pKa (Strongest Basic)	8.33	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	213.9 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	228.2 m³·mol⁻¹	ChemAxon
Polarizability	98.43 Å³	ChemAxon
Number of Rings	5	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

85106101

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-3,10-diethyl-7-hydroxy-2-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione (NP0309690)

MOL for NP0309690 (9-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-3,10-diethyl-7-hydroxy-2-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

3D MOL for NP0309690 (9-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-3,10-diethyl-7-hydroxy-2-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

3D SDF for NP0309690 (9-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-3,10-diethyl-7-hydroxy-2-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

3D-SDF for NP0309690 (9-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-3,10-diethyl-7-hydroxy-2-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

PDB for NP0309690 (9-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-3,10-diethyl-7-hydroxy-2-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

3D PDB for NP0309690 (9-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-3,10-diethyl-7-hydroxy-2-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

SMILES for NP0309690 (9-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-3,10-diethyl-7-hydroxy-2-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

INCHI for NP0309690 (9-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-3,10-diethyl-7-hydroxy-2-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

Structure for NP0309690 (9-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-3,10-diethyl-7-hydroxy-2-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

3D Structure for NP0309690 (9-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-3,10-diethyl-7-hydroxy-2-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-8,12,16-trimethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)