NP-MRD: Showing NP-Card for (3z,5e,9s,11e,13e,15s)-16-{4-[(5r)-6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (NP0285361)

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Record Information

Version

2.0

Created at

2022-09-09 13:30:30 UTC

Updated at

2022-09-09 13:30:30 UTC

NP-MRD ID

NP0285361

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3z,5e,9s,11e,13e,15s)-16-{4-[(5r)-6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

Description

(3Z,5E,9S,11E,13E,15S)-16-{4-[(5R)-6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one 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 (3Z,5E,9S,11E,13E,15S)-16-{4-[(5R)-6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092215302D          

 45 46  0  0  1  0            999 V2000
   -4.1343   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 37 14  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  1
 40 96  1  0
 40 97  1  0
 41 98  1  1
 43 99  1  0
 43100  1  0
 43101  1  0
 44102  1  6
 45103  1  0
 45104  1  0
 45105  1  0
  7 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  1
  9 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  6
 11 60  1  0
 12 61  1  1
 13 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  6
 20 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 25 74  1  6
 26 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  6
 28 79  1  0
 29 80  1  6
 30 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  0
 31 85  1  0
 33 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 35 90  1  0
 36 91  1  0
 37 92  1  1
 39 93  1  0
 39 94  1  0
 39 95  1  0
M  END


  Mrv1652309092215302D          

 45 46  0  0  1  0            999 V2000
   -4.1343   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343   -0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199   -0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199    0.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054    0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357    1.5934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    1.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    2.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805    0.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199    1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145    2.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    2.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313    2.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191    2.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592    3.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246    4.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285    4.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    4.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540    5.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    6.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235    7.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    6.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430    7.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    6.9566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7095    7.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441    6.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161    6.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244    5.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492    5.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    4.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786    3.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.2853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1482    2.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    2.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909    0.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909   -0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -0.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054   -0.6886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7054   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  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  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0285361

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1OC(CC(OC)[C@H]1C)(OC)C(C)C(O)C(C)C1OC(=O)\C(OC)=C\C(\C)=C\C(C)C(O)[C@@H](C)C\C(C)=C\C=C\[C@@H]1OC

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O9/c1-13-28-25(6)31(42-11)20-36(43-12,45-28)27(8)33(38)26(7)34-29(40-9)16-14-15-21(2)17-23(4)32(37)24(5)18-22(3)19-30(41-10)35(39)44-34/h14-16,18-19,23-29,31-34,37-38H,13,17,20H2,1-12H3/b16-14+,21-15+,22-18+,30-19-/t23-,24?,25-,26?,27?,28?,29-,31?,32?,33?,34?,36?/m0/s1

> <INCHI_KEY>
OQKFUGHLVOUEBH-VATMEMFHSA-N

> <FORMULA>
C36H60O9

> <MOLECULAR_WEIGHT>
636.867

> <EXACT_MASS>
636.423733512

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
71.49237211418443

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,5E,9S,11E,13E,15S)-16-{4-[(5R)-6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

> <JCHEM_LOGP>
6.002803104

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.719033268394956

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.455832462260261

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7341189542835557

> <JCHEM_POLAR_SURFACE_AREA>
112.91000000000003

> <JCHEM_REFRACTIVITY>
179.55900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5E,9S,11E,13E,15S)-16-{4-[(5R)-6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.717  -2.825   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.717  -1.285   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.384  -0.515   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.384   1.025   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.050   1.795   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.040   2.974   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -7.557   2.707   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.060   2.974   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.587   4.421   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.544   2.707   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.017   1.260   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.554   3.887   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.037   3.619   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.080   5.334   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.602   5.099   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.098   5.465   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.009   4.224   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.897   6.782   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.762   7.822   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.293   7.359   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.139   7.693   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.773   9.189   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.235   9.121   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.007  10.711   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.097  11.953   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.137  13.088   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.780  12.751   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.307  14.199   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.258  12.986   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.191  14.524   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.762  12.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.963  11.303   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.099  10.263   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.279  10.392   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.087   8.897   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.147   7.375   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.764   6.133   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.277   4.997   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.780   5.331   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.716   1.025   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.716  -0.515   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.383  -1.285   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.383  -2.825   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.050  -1.285   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.050  -2.825   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   40                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   37                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   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                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   14   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40    5   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41    3   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₀O₉

Average Mass

636.8670 Da

Monoisotopic Mass

636.42373 Da

IUPAC Name

(3Z,5E,9S,11E,13E,15S)-16-{4-[(5R)-6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

Traditional Name

(3Z,5E,9S,11E,13E,15S)-16-{4-[(5R)-6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

CAS Registry Number

Not Available

SMILES

CCC1OC(CC(OC)[C@H]1C)(OC)C(C)C(O)C(C)C1OC(=O)\C(OC)=C\C(\C)=C\C(C)C(O)[C@@H](C)C\C(C)=C\C=C\[C@@H]1OC

InChI Identifier

InChI=1S/C36H60O9/c1-13-28-25(6)31(42-11)20-36(43-12,45-28)27(8)33(38)26(7)34-29(40-9)16-14-15-21(2)17-23(4)32(37)24(5)18-22(3)19-30(41-10)35(39)44-34/h14-16,18-19,23-29,31-34,37-38H,13,17,20H2,1-12H3/b16-14+,21-15+,22-18+,30-19-/t23-,24?,25-,26?,27?,28?,29-,31?,32?,33?,34?,36?/m0/s1

InChI Key

OQKFUGHLVOUEBH-VATMEMFHSA-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
Ketal
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	6	ChemAxon
pKa (Strongest Acidic)	14.46	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	112.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	179.56 m³·mol⁻¹	ChemAxon
Polarizability	71.49 Å³	ChemAxon
Number of Rings	2	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

139587379

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3z,5e,9s,11e,13e,15s)-16-{4-[(5r)-6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (NP0285361)

MOL for NP0285361 ((3z,5e,9s,11e,13e,15s)-16-{4-[(5r)-6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D MOL for NP0285361 ((3z,5e,9s,11e,13e,15s)-16-{4-[(5r)-6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D SDF for NP0285361 ((3z,5e,9s,11e,13e,15s)-16-{4-[(5r)-6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D-SDF for NP0285361 ((3z,5e,9s,11e,13e,15s)-16-{4-[(5r)-6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

PDB for NP0285361 ((3z,5e,9s,11e,13e,15s)-16-{4-[(5r)-6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D PDB for NP0285361 ((3z,5e,9s,11e,13e,15s)-16-{4-[(5r)-6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

SMILES for NP0285361 ((3z,5e,9s,11e,13e,15s)-16-{4-[(5r)-6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

INCHI for NP0285361 ((3z,5e,9s,11e,13e,15s)-16-{4-[(5r)-6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

Structure for NP0285361 ((3z,5e,9s,11e,13e,15s)-16-{4-[(5r)-6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D Structure for NP0285361 ((3z,5e,9s,11e,13e,15s)-16-{4-[(5r)-6-ethyl-2,4-dimethoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)