NP-MRD: Showing NP-Card for 8-hydroxy-16-[3-hydroxy-4-(2-hydroxy-6-isopropyl-4-methoxy-5-methyloxan-2-yl)pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (NP0159984)

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Record Information

Version

2.0

Created at

2022-09-02 17:50:19 UTC

Updated at

2022-09-02 17:50:20 UTC

NP-MRD ID

NP0159984

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-hydroxy-16-[3-hydroxy-4-(2-hydroxy-6-isopropyl-4-methoxy-5-methyloxan-2-yl)pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

Description

8-Hydroxy-16-{3-hydroxy-4-[2-hydroxy-4-methoxy-5-methyl-6-(propan-2-yl)oxan-2-yl]pentan-2-yl}-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. 8-Hydroxy-16-{3-hydroxy-4-[2-hydroxy-4-methoxy-5-methyl-6-(propan-2-yl)oxan-2-yl]pentan-2-yl}-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151518192D          

 45 46  0  0  0  0            999 V2000
   -4.3848   -2.2058    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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 38 98  1  6
 39 99  1  0
 40100  1  0
 40101  1  0
 40102  1  0
 41103  1  0
 41104  1  0
 41105  1  0
 36 94  1  6
 37 95  1  0
 37 96  1  0
 37 97  1  0
 28 83  1  1
 29 84  1  0
 29 85  1  0
 29 86  1  0
 26 81  1  6
 27 82  1  0
 24 77  1  1
 25 78  1  0
 25 79  1  0
 25 80  1  0
 23 76  1  1
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  6 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  8 54  1  6
  9 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  1
 11 59  1  0
 12 60  1  6
 13 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 16 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 18 70  1  0
 19 71  1  0
 20 72  1  6
 22 73  1  0
 22 74  1  0
 22 75  1  0
M  END


  Mrv1533004151518192D          

 45 46  0  0  0  0            999 V2000
   -4.3848   -2.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848   -1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -0.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    0.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -0.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -2.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -0.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -2.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202    1.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    3.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    2.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327    1.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845    3.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542    4.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    4.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3061    5.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883    6.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007    6.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580    6.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401    7.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455    6.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    7.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633    5.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    5.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687    4.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    4.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471    2.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650    2.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206    6.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6489    4.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970    3.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4273    2.8815    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  4  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 42  1  0  0  0  0
 26 43  1  0  0  0  0
 24 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0159984

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(O)(OC(C(C)C)C1C)C(C)C(O)C(C)C1OC(=O)C(OC)=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC1OC

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O9/c1-20(2)33-25(7)30(43-12)19-36(40,45-33)27(9)32(38)26(8)34-28(41-10)15-13-14-21(3)16-23(5)31(37)24(6)17-22(4)18-29(42-11)35(39)44-34/h13-15,17-18,20,23-28,30-34,37-38,40H,16,19H2,1-12H3

> <INCHI_KEY>
SFLNWFBBCTZPBV-UHFFFAOYSA-N

> <FORMULA>
C36H60O9

> <MOLECULAR_WEIGHT>
636.867

> <EXACT_MASS>
636.423733512

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
70.64347408515084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-hydroxy-16-{3-hydroxy-4-[2-hydroxy-4-methoxy-5-methyl-6-(propan-2-yl)oxan-2-yl]pentan-2-yl}-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
5.724649426666666

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.561374447210213

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.689402113085844

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7342325781169178

> <JCHEM_POLAR_SURFACE_AREA>
123.91000000000001

> <JCHEM_REFRACTIVITY>
179.2794

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-16-[3-hydroxy-4-(2-hydroxy-6-isopropyl-4-methoxy-5-methyloxan-2-yl)pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      -8.185  -4.117   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.185  -2.577   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.851  -1.807   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.851  -0.267   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.518   0.503   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.508   1.682   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -4.184  -0.267   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.184  -1.807   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.850  -2.577   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.850  -4.117   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.517  -1.807   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.518  -2.577   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.518  -4.117   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.528   1.682   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.011   1.415   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.054   3.129   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.571   3.397   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.065   4.309   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.995   3.201   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.591   5.756   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.581   4.577   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.098   4.844   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.088   3.664   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.624   6.291   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.635   7.471   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.161   8.918   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.171  10.098   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.698  11.545   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.215  11.812   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.708  12.724   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.235  14.172   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.192  12.457   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.202  13.637   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.665  11.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.148  10.743   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.622   9.295   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.611   8.116   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.085   6.669   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.075   5.489   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.548   4.042   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.031   3.774   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.158  11.922   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.678   9.185   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.141   6.559   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.131   5.379   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   14                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8    3   13                                                  
CONECT   13   12                                                            
CONECT   14    5   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   39                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   44                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   43                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   20   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   35                                                            
CONECT   43   26                                                            
CONECT   44   24   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

8-hydroxy-16-{3-hydroxy-4-[2-hydroxy-4-methoxy-5-methyl-6-(propan-2-yl)oxan-2-yl]pentan-2-yl}-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

Traditional Name

8-hydroxy-16-[3-hydroxy-4-(2-hydroxy-6-isopropyl-4-methoxy-5-methyloxan-2-yl)pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

CAS Registry Number

Not Available

SMILES

COC1CC(O)(OC(C(C)C)C1C)C(C)C(O)C(C)C1OC(=O)C(OC)=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC1OC

InChI Identifier

InChI=1S/C36H60O9/c1-20(2)33-25(7)30(43-12)19-36(40,45-33)27(9)32(38)26(8)34-28(41-10)15-13-14-21(3)16-23(5)31(37)24(6)17-22(4)18-29(42-11)35(39)44-34/h13-15,17-18,20,23-28,30-34,37-38,40H,16,19H2,1-12H3

InChI Key

SFLNWFBBCTZPBV-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 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
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Hemiacetal
Lactone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
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	4.67	ALOGPS
logP	5.72	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.69	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	123.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	179.28 m³·mol⁻¹	ChemAxon
Polarizability	70.64 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

85396536

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-hydroxy-16-[3-hydroxy-4-(2-hydroxy-6-isopropyl-4-methoxy-5-methyloxan-2-yl)pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (NP0159984)

MOL for NP0159984 (8-hydroxy-16-[3-hydroxy-4-(2-hydroxy-6-isopropyl-4-methoxy-5-methyloxan-2-yl)pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D MOL for NP0159984 (8-hydroxy-16-[3-hydroxy-4-(2-hydroxy-6-isopropyl-4-methoxy-5-methyloxan-2-yl)pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D SDF for NP0159984 (8-hydroxy-16-[3-hydroxy-4-(2-hydroxy-6-isopropyl-4-methoxy-5-methyloxan-2-yl)pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D-SDF for NP0159984 (8-hydroxy-16-[3-hydroxy-4-(2-hydroxy-6-isopropyl-4-methoxy-5-methyloxan-2-yl)pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

PDB for NP0159984 (8-hydroxy-16-[3-hydroxy-4-(2-hydroxy-6-isopropyl-4-methoxy-5-methyloxan-2-yl)pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D PDB for NP0159984 (8-hydroxy-16-[3-hydroxy-4-(2-hydroxy-6-isopropyl-4-methoxy-5-methyloxan-2-yl)pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

SMILES for NP0159984 (8-hydroxy-16-[3-hydroxy-4-(2-hydroxy-6-isopropyl-4-methoxy-5-methyloxan-2-yl)pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

INCHI for NP0159984 (8-hydroxy-16-[3-hydroxy-4-(2-hydroxy-6-isopropyl-4-methoxy-5-methyloxan-2-yl)pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

Structure for NP0159984 (8-hydroxy-16-[3-hydroxy-4-(2-hydroxy-6-isopropyl-4-methoxy-5-methyloxan-2-yl)pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D Structure for NP0159984 (8-hydroxy-16-[3-hydroxy-4-(2-hydroxy-6-isopropyl-4-methoxy-5-methyloxan-2-yl)pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)