NP-MRD: Showing NP-Card for [(1r,3s,4s,6s,9s,11s,13r,15s)-13-hydroxy-11-methoxy-9-{2-[(1e,3r)-3-methoxy-2-methylbut-1-en-1-yl]-1,3-oxazol-4-yl}-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl]oxyphosphonic acid (NP0247109)

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Record Information

Version

2.0

Created at

2022-09-07 08:48:24 UTC

Updated at

2022-09-07 08:48:24 UTC

NP-MRD ID

NP0247109

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,3s,4s,6s,9s,11s,13r,15s)-13-hydroxy-11-methoxy-9-{2-[(1e,3r)-3-methoxy-2-methylbut-1-en-1-yl]-1,3-oxazol-4-yl}-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl]oxyphosphonic acid

Description

{[(1R,3S,4S,6S,9S,11S,13R,15S)-13-hydroxy-11-methoxy-9-{2-[(1E,3R)-3-methoxy-2-methylbut-1-en-1-yl]-1,3-oxazol-4-yl}-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]Nonadecan-3-yl]oxy}phosphonic acid belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on {[(1R,3S,4S,6S,9S,11S,13R,15S)-13-hydroxy-11-methoxy-9-{2-[(1E,3R)-3-methoxy-2-methylbut-1-en-1-yl]-1,3-oxazol-4-yl}-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]Nonadecan-3-yl]oxy}phosphonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072210482D          

 43 45  0  0  1  0            999 V2000
    0.4934   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9684   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2059   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4434    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3408   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5466   -1.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9684   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
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  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
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 41 42  1  0  0  0  0
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 41 43  1  1  0  0  0
  4 43  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072210482D          

 43 45  0  0  1  0            999 V2000
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    2.5559   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9684   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2059   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4434    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8559   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3408   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7929   -2.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5466   -1.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6328   -1.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2140   -2.3948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9677   -2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1278   -3.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7952   -3.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3408   -2.0155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -3.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2684   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -4.2059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7934   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3809   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.2059    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7309   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  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  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 25  2  0  0  0  0
 14 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
 41 43  1  1  0  0  0
  4 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0247109

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H](C)C(\C)=C\C1=NC(=CO1)[C@@H]1C[C@H](C[C@@H](O)C[C@@H]2CC(=C)C[C@H](C[C@H](OP(O)(O)=O)[C@@H](C)C[C@H](C)C(=O)O1)O2)OC

> <INCHI_IDENTIFIER>
InChI=1S/C30H48NO11P/c1-17-8-24-13-22(32)12-23(38-7)14-28(26-16-39-29(31-26)11-18(2)21(5)37-6)41-30(33)20(4)10-19(3)27(42-43(34,35)36)15-25(9-17)40-24/h11,16,19-25,27-28,32H,1,8-10,12-15H2,2-7H3,(H2,34,35,36)/b18-11+/t19-,20-,21+,22+,23-,24-,25+,27-,28-/m0/s1

> <INCHI_KEY>
HLPYMBOBFXZOFP-KYWQCZKMSA-N

> <FORMULA>
C30H48NO11P

> <MOLECULAR_WEIGHT>
629.684

> <EXACT_MASS>
629.296498368

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
64.52610498123059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,3S,4S,6S,9S,11S,13R,15S)-13-hydroxy-11-methoxy-9-{2-[(1E,3R)-3-methoxy-2-methylbut-1-en-1-yl]-1,3-oxazol-4-yl}-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl]oxy}phosphonic acid

> <JCHEM_LOGP>
2.5635487819999994

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.762731545802997

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7390831734387637

> <JCHEM_PKA_STRONGEST_BASIC>
-0.43434486873448985

> <JCHEM_POLAR_SURFACE_AREA>
167.01

> <JCHEM_REFRACTIVITY>
158.3141

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3S,4S,6S,9S,11S,13R,15S)-13-hydroxy-11-methoxy-9-{2-[(1E,3R)-3-methoxy-2-methylbut-1-en-1-yl]-1,3-oxazol-4-yl}-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       0.921  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.461  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.231  -2.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.771  -2.516   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.541  -1.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081  -1.183   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.851  -2.516   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.851   0.151   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.391   0.151   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.161   1.485   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.391   2.818   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.161  -1.183   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.391  -2.516   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.931  -2.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.836  -1.270   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.301  -1.746   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.301  -3.286   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.547  -4.192   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.954  -3.565   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.115  -2.034   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.199  -4.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.606  -3.844   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.039  -6.002   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      18.284  -6.907   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      11.836  -3.762   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      10.161  -3.850   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.391  -5.184   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.851  -5.184   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.161  -6.517   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.701  -6.517   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.391  -7.851   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.851  -7.851   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.081  -9.185   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.081  -6.517   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.311  -7.851   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0       4.771  -7.851   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0       4.771  -9.391   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.231  -7.851   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.771  -6.311   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.541  -6.517   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.771  -5.184   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.231  -5.184   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.541  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   43                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   17   14                                                       
CONECT   26   13   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   34   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41    2                                                       
CONECT   43   41    4                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Value	Source
{[(1R,3S,4S,6S,9S,11S,13R,15S)-13-hydroxy-11-methoxy-9-{2-[(1E,3R)-3-methoxy-2-methylbut-1-en-1-yl]-1,3-oxazol-4-yl}-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl]oxy}phosphonate	Generator

Chemical Formula

C₃₀H₄₈NO₁₁P

Average Mass

629.6840 Da

Monoisotopic Mass

629.29650 Da

IUPAC Name

Traditional Name

[(1R,3S,4S,6S,9S,11S,13R,15S)-13-hydroxy-11-methoxy-9-{2-[(1E,3R)-3-methoxy-2-methylbut-1-en-1-yl]-1,3-oxazol-4-yl}-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CO[C@H](C)C(\C)=C\C1=NC(=CO1)[C@@H]1C[C@H](C[C@@H](O)C[C@@H]2CC(=C)C[C@H](C[C@H](OP(O)(O)=O)[C@@H](C)C[C@H](C)C(=O)O1)O2)OC

InChI Identifier

InChI=1S/C30H48NO11P/c1-17-8-24-13-22(32)12-23(38-7)14-28(26-16-39-29(31-26)11-18(2)21(5)37-6)41-30(33)20(4)10-19(3)27(42-43(34,35)36)15-25(9-17)40-24/h11,16,19-25,27-28,32H,1,8-10,12-15H2,2-7H3,(H2,34,35,36)/b18-11+/t19-,20-,21+,22+,23-,24-,25+,27-,28-/m0/s1

InChI Key

HLPYMBOBFXZOFP-KYWQCZKMSA-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
2,4-disubstituted 1,3-oxazole
Monoalkyl phosphate
Organic phosphoric acid derivative
Oxane
Alkyl phosphate
Phosphoric acid ester
Azole
Heteroaromatic compound
Oxazole
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.56	ChemAxon
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	-0.43	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	167.01 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	158.31 m³·mol⁻¹	ChemAxon
Polarizability	64.53 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

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

163192994

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,3s,4s,6s,9s,11s,13r,15s)-13-hydroxy-11-methoxy-9-{2-[(1e,3r)-3-methoxy-2-methylbut-1-en-1-yl]-1,3-oxazol-4-yl}-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl]oxyphosphonic acid (NP0247109)

MOL for NP0247109 ([(1r,3s,4s,6s,9s,11s,13r,15s)-13-hydroxy-11-methoxy-9-{2-[(1e,3r)-3-methoxy-2-methylbut-1-en-1-yl]-1,3-oxazol-4-yl}-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl]oxyphosphonic acid)

3D MOL for NP0247109 ([(1r,3s,4s,6s,9s,11s,13r,15s)-13-hydroxy-11-methoxy-9-{2-[(1e,3r)-3-methoxy-2-methylbut-1-en-1-yl]-1,3-oxazol-4-yl}-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl]oxyphosphonic acid)

3D SDF for NP0247109 ([(1r,3s,4s,6s,9s,11s,13r,15s)-13-hydroxy-11-methoxy-9-{2-[(1e,3r)-3-methoxy-2-methylbut-1-en-1-yl]-1,3-oxazol-4-yl}-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl]oxyphosphonic acid)

3D-SDF for NP0247109 ([(1r,3s,4s,6s,9s,11s,13r,15s)-13-hydroxy-11-methoxy-9-{2-[(1e,3r)-3-methoxy-2-methylbut-1-en-1-yl]-1,3-oxazol-4-yl}-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl]oxyphosphonic acid)

PDB for NP0247109 ([(1r,3s,4s,6s,9s,11s,13r,15s)-13-hydroxy-11-methoxy-9-{2-[(1e,3r)-3-methoxy-2-methylbut-1-en-1-yl]-1,3-oxazol-4-yl}-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl]oxyphosphonic acid)

3D PDB for NP0247109 ([(1r,3s,4s,6s,9s,11s,13r,15s)-13-hydroxy-11-methoxy-9-{2-[(1e,3r)-3-methoxy-2-methylbut-1-en-1-yl]-1,3-oxazol-4-yl}-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl]oxyphosphonic acid)

SMILES for NP0247109 ([(1r,3s,4s,6s,9s,11s,13r,15s)-13-hydroxy-11-methoxy-9-{2-[(1e,3r)-3-methoxy-2-methylbut-1-en-1-yl]-1,3-oxazol-4-yl}-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl]oxyphosphonic acid)

INCHI for NP0247109 ([(1r,3s,4s,6s,9s,11s,13r,15s)-13-hydroxy-11-methoxy-9-{2-[(1e,3r)-3-methoxy-2-methylbut-1-en-1-yl]-1,3-oxazol-4-yl}-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl]oxyphosphonic acid)

Structure for NP0247109 ([(1r,3s,4s,6s,9s,11s,13r,15s)-13-hydroxy-11-methoxy-9-{2-[(1e,3r)-3-methoxy-2-methylbut-1-en-1-yl]-1,3-oxazol-4-yl}-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl]oxyphosphonic acid)

3D Structure for NP0247109 ([(1r,3s,4s,6s,9s,11s,13r,15s)-13-hydroxy-11-methoxy-9-{2-[(1e,3r)-3-methoxy-2-methylbut-1-en-1-yl]-1,3-oxazol-4-yl}-4,6-dimethyl-17-methylidene-7-oxo-8,19-dioxabicyclo[13.3.1]nonadecan-3-yl]oxyphosphonic acid)