NP-MRD: Showing NP-Card for 16-ethyl-3,6,8,9-tetrahydroxy-12-(methoxymethyl)-27,29-dimethyl-2-propyl-1-oxa-4-azacyclotriaconta-3,12,14-triene-20,30-dione (NP0228313)

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Record Information

Version

2.0

Created at

2022-09-06 07:55:02 UTC

Updated at

2022-09-06 07:55:02 UTC

NP-MRD ID

NP0228313

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-ethyl-3,6,8,9-tetrahydroxy-12-(methoxymethyl)-27,29-dimethyl-2-propyl-1-oxa-4-azacyclotriaconta-3,12,14-triene-20,30-dione

Description

16-Ethyl-3,6,8,9-tetrahydroxy-12-(methoxymethyl)-27,29-dimethyl-2-propyl-1-oxa-4-azacyclotriaconta-3,12,14-triene-20,30-dione belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. 16-ethyl-3,6,8,9-tetrahydroxy-12-(methoxymethyl)-27,29-dimethyl-2-propyl-1-oxa-4-azacyclotriaconta-3,12,14-triene-20,30-dione is found in Myxococcus virescens. 16-Ethyl-3,6,8,9-tetrahydroxy-12-(methoxymethyl)-27,29-dimethyl-2-propyl-1-oxa-4-azacyclotriaconta-3,12,14-triene-20,30-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171512562D          

 46 46  0  0  0  0            999 V2000
    4.3445    5.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7190    5.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    4.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934    4.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9173    4.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667    5.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2918    3.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1157    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    2.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408    2.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7675    1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    0.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9922   -2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7190   -2.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9173   -3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -4.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4721    1.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202    3.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    4.5071    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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END

     RDKit          3D

111111  0  0  0  0  0  0  0  0999 V2000
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   -6.1292   -3.2479    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2607   -1.0730   -0.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2704    0.2487   -1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415    0.7173   -1.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0
 25 26  1  0
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 27 28  2  0
 28 29  1  0
 29 30  2  0
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 31 32  1  0
 32 33  1  0
 30 34  1  0
 34 35  1  0
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 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45  4  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  1
  8 55  1  1
  9 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  1
 12 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
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 14 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 16 72  1  0
 17 73  1  0
 17 74  1  0
 18 75  1  0
 18 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  6
 25 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
 26 88  1  0
 27 89  1  0
 28 90  1  0
 29 91  1  0
 31 92  1  0
 31 93  1  0
 33 94  1  0
 33 95  1  0
 33 96  1  0
 34 97  1  0
 34 98  1  0
 35 99  1  0
 35100  1  0
 36101  1  6
 37102  1  0
 38103  1  1
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  6
 42108  1  0
 43109  1  0
 43110  1  0
 44111  1  0
M  END


  Mrv1533004171512562D          

 46 46  0  0  0  0            999 V2000
    4.3445    5.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7190    5.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    4.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934    4.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9173    4.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667    5.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2918    3.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1157    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    2.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408    2.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7675    1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    0.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9922   -2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428   -2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7190   -2.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9173   -3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -4.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -4.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947   -4.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692   -5.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930   -5.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708   -4.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963   -4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457   -3.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712   -2.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474   -2.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980   -3.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206   -1.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461   -1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194   -0.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959    1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721    1.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202    3.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    4.5071    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
  6  7  2  0  0  0  0
  6  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
 11 12  1  0  0  0  0
 11 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 24  1  4  0  0  0
 27 28  2  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0228313

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1OC(=O)C(C)CC(C)CCCCCCC(=O)CCCC(CC)C=CC=C(COC)CCC(O)C(O)CC(O)CNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H65NO8/c1-6-14-35-36(43)38-25-32(40)24-34(42)33(41)22-21-30(26-45-5)18-12-16-29(7-2)17-13-20-31(39)19-11-9-8-10-15-27(3)23-28(4)37(44)46-35/h12,16,18,27-29,32-35,40-42H,6-11,13-15,17,19-26H2,1-5H3,(H,38,43)

> <INCHI_KEY>
FHQQLHUEQNQRPW-UHFFFAOYSA-N

> <FORMULA>
C37H65NO8

> <MOLECULAR_WEIGHT>
651.926

> <EXACT_MASS>
651.471018057

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
77.85953755005795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-ethyl-6,8,9-trihydroxy-12-(methoxymethyl)-27,29-dimethyl-2-propyl-1-oxa-4-azacyclotriaconta-12,14-diene-3,20,30-trione

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
6.015562967333333

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.333086982253892

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.689933975333073

> <JCHEM_PKA_STRONGEST_BASIC>
-2.890620012708088

> <JCHEM_POLAR_SURFACE_AREA>
142.39000000000001

> <JCHEM_REFRACTIVITY>
184.25660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-ethyl-6,8,9-trihydroxy-12-(methoxymethyl)-27,29-dimethyl-2-propyl-1-oxa-4-azacyclotriaconta-12,14-diene-3,20,30-trione

> <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       8.110  10.996   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.809   9.624   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.970   8.333   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.669   6.960   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.508   8.252   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.046   8.171   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.884   9.463   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.745   6.799   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.283   6.718   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.906   5.507   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.605   4.135   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.143   4.054   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.766   2.844   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.465   1.472   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.626   0.180   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.325  -1.192   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.486  -2.484   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.185  -3.856   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.347  -5.147   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.809  -5.067   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.046  -6.520   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.207  -7.811   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.669  -7.730   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.830  -9.022   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.529 -10.394   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.067 -10.475   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.292  -8.941   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.593  -7.569   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.432  -6.277   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.733  -4.905   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.195  -4.824   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.356  -6.116   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.818  -6.035   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.572  -3.614   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.873  -2.242   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.712  -0.950   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.249  -1.031   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.013   0.422   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.475   0.503   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.851   1.714   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.152   3.086   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.614   3.167   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.991   4.377   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       6.292   5.750   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       7.131   7.041   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.432   8.413   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   45                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   30   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44    4   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₅NO₈

Average Mass

651.9260 Da

Monoisotopic Mass

651.47102 Da

IUPAC Name

16-ethyl-6,8,9-trihydroxy-12-(methoxymethyl)-27,29-dimethyl-2-propyl-1-oxa-4-azacyclotriaconta-12,14-diene-3,20,30-trione

Traditional Name

16-ethyl-6,8,9-trihydroxy-12-(methoxymethyl)-27,29-dimethyl-2-propyl-1-oxa-4-azacyclotriaconta-12,14-diene-3,20,30-trione

CAS Registry Number

Not Available

SMILES

CCCC1OC(=O)C(C)CC(C)CCCCCCC(=O)CCCC(CC)C=CC=C(COC)CCC(O)C(O)CC(O)CNC1=O

InChI Identifier

InChI=1S/C37H65NO8/c1-6-14-35-36(43)38-25-32(40)24-34(42)33(41)22-21-30(26-45-5)18-12-16-29(7-2)17-13-20-31(39)19-11-9-8-10-15-27(3)23-28(4)37(44)46-35/h12,16,18,27-29,32-35,40-42H,6-11,13-15,17,19-26H2,1-5H3,(H,38,43)

InChI Key

FHQQLHUEQNQRPW-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
Myxococcus virescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolide lactams

Sub Class

Not Available

Direct Parent

Macrolide lactams

Alternative Parents

Substituents

Macrolide lactam
Macrolactam
Macrolide
Carboxamide group
Carboxylic acid ester
Ketone
Lactam
Lactone
Cyclic ketone
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
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	5.33	ALOGPS
logP	6.02	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.69	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.39 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	184.26 m³·mol⁻¹	ChemAxon
Polarizability	77.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 16-ethyl-3,6,8,9-tetrahydroxy-12-(methoxymethyl)-27,29-dimethyl-2-propyl-1-oxa-4-azacyclotriaconta-3,12,14-triene-20,30-dione (NP0228313)

MOL for NP0228313 (16-ethyl-3,6,8,9-tetrahydroxy-12-(methoxymethyl)-27,29-dimethyl-2-propyl-1-oxa-4-azacyclotriaconta-3,12,14-triene-20,30-dione)

3D MOL for NP0228313 (16-ethyl-3,6,8,9-tetrahydroxy-12-(methoxymethyl)-27,29-dimethyl-2-propyl-1-oxa-4-azacyclotriaconta-3,12,14-triene-20,30-dione)

3D SDF for NP0228313 (16-ethyl-3,6,8,9-tetrahydroxy-12-(methoxymethyl)-27,29-dimethyl-2-propyl-1-oxa-4-azacyclotriaconta-3,12,14-triene-20,30-dione)

3D-SDF for NP0228313 (16-ethyl-3,6,8,9-tetrahydroxy-12-(methoxymethyl)-27,29-dimethyl-2-propyl-1-oxa-4-azacyclotriaconta-3,12,14-triene-20,30-dione)

PDB for NP0228313 (16-ethyl-3,6,8,9-tetrahydroxy-12-(methoxymethyl)-27,29-dimethyl-2-propyl-1-oxa-4-azacyclotriaconta-3,12,14-triene-20,30-dione)

3D PDB for NP0228313 (16-ethyl-3,6,8,9-tetrahydroxy-12-(methoxymethyl)-27,29-dimethyl-2-propyl-1-oxa-4-azacyclotriaconta-3,12,14-triene-20,30-dione)

SMILES for NP0228313 (16-ethyl-3,6,8,9-tetrahydroxy-12-(methoxymethyl)-27,29-dimethyl-2-propyl-1-oxa-4-azacyclotriaconta-3,12,14-triene-20,30-dione)

INCHI for NP0228313 (16-ethyl-3,6,8,9-tetrahydroxy-12-(methoxymethyl)-27,29-dimethyl-2-propyl-1-oxa-4-azacyclotriaconta-3,12,14-triene-20,30-dione)

Structure for NP0228313 (16-ethyl-3,6,8,9-tetrahydroxy-12-(methoxymethyl)-27,29-dimethyl-2-propyl-1-oxa-4-azacyclotriaconta-3,12,14-triene-20,30-dione)

3D Structure for NP0228313 (16-ethyl-3,6,8,9-tetrahydroxy-12-(methoxymethyl)-27,29-dimethyl-2-propyl-1-oxa-4-azacyclotriaconta-3,12,14-triene-20,30-dione)