NP-MRD: Showing NP-Card for [(1r,3s,4s,6s,9s,11s,15r)-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 (NP0273020)

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Record Information

Version

2.0

Created at

2022-09-08 19:54:24 UTC

Updated at

2022-09-08 19:54:24 UTC

NP-MRD ID

NP0273020

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,3s,4s,6s,9s,11s,15r)-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,15R)-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,15R)-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


  Mrv1652309082221542D          

 42 44  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  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
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    5.0309   -1.3480    0.0000 C   0  0  1  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
    7.1255   -1.7605    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
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  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
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  2 41  1  0  0  0  0
 40 42  1  1  0  0  0
  4 42  1  1  0  0  0
M  END

     RDKit          3D

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 10 57  1  0
M  END


  Mrv1652309082221542D          

 42 44  0  0  1  0            999 V2000
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    1.3184   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  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  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  2  0  0  0  0
 13 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  2 41  1  0  0  0  0
 40 42  1  1  0  0  0
  4 42  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0273020

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H](C)C(\C)=C\C1=NC(=CO1)[C@@H]1C[C@H](CCC[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/C30H48NO10P/c1-18-11-24-10-8-9-23(37-7)15-28(26-17-38-29(31-26)14-19(2)22(5)36-6)40-30(32)21(4)13-20(3)27(41-42(33,34)35)16-25(12-18)39-24/h14,17,20-25,27-28H,1,8-13,15-16H2,2-7H3,(H2,33,34,35)/b19-14+/t20-,21-,22+,23-,24+,25+,27-,28-/m0/s1

> <INCHI_KEY>
JWANWDQOGCBYGA-GZRAGYSVSA-N

> <FORMULA>
C30H48NO10P

> <MOLECULAR_WEIGHT>
613.685

> <EXACT_MASS>
613.301583748

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
64.88657436485505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,3S,4S,6S,9S,11S,15R)-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>
4.095855320999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.762731591784112

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7390832216259655

> <JCHEM_PKA_STRONGEST_BASIC>
-0.43434425409075683

> <JCHEM_POLAR_SURFACE_AREA>
146.78

> <JCHEM_REFRACTIVITY>
156.7318

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3S,4S,6S,9S,11S,15R)-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                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-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  C   UNK     0       7.851   0.151   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.391   0.151   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.161   1.485   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.391   2.818   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.161  -1.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.391  -2.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.931  -2.516   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.836  -1.270   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.301  -1.746   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.301  -3.286   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.547  -4.192   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.954  -3.565   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.115  -2.034   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.199  -4.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.606  -3.844   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.039  -6.002   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      18.284  -6.907   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      11.836  -3.762   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      10.161  -3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.391  -5.184   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.851  -5.184   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.161  -6.517   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.701  -6.517   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.391  -7.851   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.851  -7.851   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.081  -9.185   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.081  -6.517   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.311  -7.851   0.000  0.00  0.00           O+0
HETATM   35  P   UNK     0       4.771  -7.851   0.000  0.00  0.00           P+0
HETATM   36  O   UNK     0       4.771  -9.391   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.231  -7.851   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.771  -6.311   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.541  -6.517   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.771  -5.184   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.231  -5.184   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.541  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   25                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   16   13                                                       
CONECT   25   12   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   33   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40    2                                                       
CONECT   42   40    4                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

View in JSmol

Synonyms

Value	Source
{[(1R,3S,4S,6S,9S,11S,15R)-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

C₃₀H₄₈NO₁₀P

Average Mass

613.6850 Da

Monoisotopic Mass

613.30158 Da

IUPAC Name

{[(1R,3S,4S,6S,9S,11S,15R)-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

Traditional Name

[(1R,3S,4S,6S,9S,11S,15R)-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](CCC[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/C30H48NO10P/c1-18-11-24-10-8-9-23(37-7)15-28(26-17-38-29(31-26)14-19(2)22(5)36-6)40-30(32)21(4)13-20(3)27(41-42(33,34)35)16-25(12-18)39-24/h14,17,20-25,27-28H,1,8-13,15-16H2,2-7H3,(H2,33,34,35)/b19-14+/t20-,21-,22+,23-,24+,25+,27-,28-/m0/s1

InChI Key

JWANWDQOGCBYGA-GZRAGYSVSA-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
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen 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	4.1	ChemAxon
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	-0.43	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	146.78 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	156.73 m³·mol⁻¹	ChemAxon
Polarizability	64.89 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163194202

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,3s,4s,6s,9s,11s,15r)-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 (NP0273020)

MOL for NP0273020 ([(1r,3s,4s,6s,9s,11s,15r)-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 NP0273020 ([(1r,3s,4s,6s,9s,11s,15r)-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 NP0273020 ([(1r,3s,4s,6s,9s,11s,15r)-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 NP0273020 ([(1r,3s,4s,6s,9s,11s,15r)-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 NP0273020 ([(1r,3s,4s,6s,9s,11s,15r)-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 NP0273020 ([(1r,3s,4s,6s,9s,11s,15r)-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 NP0273020 ([(1r,3s,4s,6s,9s,11s,15r)-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 NP0273020 ([(1r,3s,4s,6s,9s,11s,15r)-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 NP0273020 ([(1r,3s,4s,6s,9s,11s,15r)-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 NP0273020 ([(1r,3s,4s,6s,9s,11s,15r)-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)