NP-MRD: Showing NP-Card for n-[7-(9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-2-benzoxacyclododecin-3-yl)-6-hydroxy-5-methyloct-2-en-1-yl]-3-hydroxy-2-methylhexanimidic acid (NP0330429)

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Record Information

Version

1.0

Created at

2022-09-12 15:46:29 UTC

Updated at

2022-09-12 15:46:29 UTC

NP-MRD ID

NP0330429

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[7-(9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-2-benzoxacyclododecin-3-yl)-6-hydroxy-5-methyloct-2-en-1-yl]-3-hydroxy-2-methylhexanimidic acid

Description

N-[7-(9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclododecin-3-yl)-6-hydroxy-5-methyloct-2-en-1-yl]-3-hydroxy-2-methylhexanimidic 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. n-[7-(9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-2-benzoxacyclododecin-3-yl)-6-hydroxy-5-methyloct-2-en-1-yl]-3-hydroxy-2-methylhexanimidic acid is found in Byssovorax cruenta. N-[7-(9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclododecin-3-yl)-6-hydroxy-5-methyloct-2-en-1-yl]-3-hydroxy-2-methylhexanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241502192D          

 42 43  0  0  0  0            999 V2000
   -3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  8 10  1  0  0  0  0
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 21 42  1  0  0  0  0
M  END

     RDKit          3D

 93 94  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004241502192D          

 42 43  0  0  0  0            999 V2000
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   -1.4289  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743   -8.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330429

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(O)C(C)C(=O)NCC=CCC(C)C(O)C(C)C1CC=CCC(C)C(O)CC2=CC(OC)=CC(O)=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C33H51NO8/c1-7-12-26(35)22(4)32(39)34-16-11-10-14-21(3)31(38)23(5)29-15-9-8-13-20(2)27(36)18-24-17-25(41-6)19-28(37)30(24)33(40)42-29/h8-11,17,19-23,26-27,29,31,35-38H,7,12-16,18H2,1-6H3,(H,34,39)

> <INCHI_KEY>
UXPPKIOUXFFKDI-UHFFFAOYSA-N

> <FORMULA>
C33H51NO8

> <MOLECULAR_WEIGHT>
589.77

> <EXACT_MASS>
589.361467606

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
65.33552615627889

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[7-(9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclododecin-3-yl)-6-hydroxy-5-methyloct-2-en-1-yl]-3-hydroxy-2-methylhexanamide

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
5.251532975333335

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.208801675456371

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.693240430133487

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2767542806532388

> <JCHEM_POLAR_SURFACE_AREA>
145.55

> <JCHEM_REFRACTIVITY>
165.6749

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[7-(9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-2-benzoxacyclododecin-3-yl)-6-hydroxy-5-methyloct-2-en-1-yl]-3-hydroxy-2-methylhexanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -6.668 -17.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001 -17.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667 -20.020   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334 -17.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000 -18.480   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.000 -20.020   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       1.334 -17.710   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669 -20.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670 -13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338 -17.710   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672 -20.020   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      20.005 -20.790   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      20.005 -22.330   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.004 -20.020   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.670 -20.790   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.670 -17.710   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.765 -16.464   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.337 -18.480   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   42                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   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   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   31   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   21                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Value	Source
N-[7-(9,14-Dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclododecin-3-yl)-6-hydroxy-5-methyloct-2-en-1-yl]-3-hydroxy-2-methylhexanimidate	Generator

Chemical Formula

C₃₃H₅₁NO₈

Average Mass

589.7700 Da

Monoisotopic Mass

589.36147 Da

IUPAC Name

N-[7-(9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclododecin-3-yl)-6-hydroxy-5-methyloct-2-en-1-yl]-3-hydroxy-2-methylhexanamide

Traditional Name

N-[7-(9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-2-benzoxacyclododecin-3-yl)-6-hydroxy-5-methyloct-2-en-1-yl]-3-hydroxy-2-methylhexanamide

CAS Registry Number

Not Available

SMILES

CCCC(O)C(C)C(=O)NCC=CCC(C)C(O)C(C)C1CC=CCC(C)C(O)CC2=CC(OC)=CC(O)=C2C(=O)O1

InChI Identifier

InChI=1S/C33H51NO8/c1-7-12-26(35)22(4)32(39)34-16-11-10-14-21(3)31(38)23(5)29-15-9-8-13-20(2)27(36)18-24-17-25(41-6)19-28(37)30(24)33(40)42-29/h8-11,17,19-23,26-27,29,31,35-38H,7,12-16,18H2,1-6H3,(H,34,39)

InChI Key

UXPPKIOUXFFKDI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Byssovorax cruenta	LOTUS Database	35616633

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
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Vinylogous acid
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Ether
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Alcohol
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	4.67	ALOGPS
logP	5.25	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.69	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.55 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	165.67 m³·mol⁻¹	ChemAxon
Polarizability	65.34 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

73240722

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[7-(9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-2-benzoxacyclododecin-3-yl)-6-hydroxy-5-methyloct-2-en-1-yl]-3-hydroxy-2-methylhexanimidic acid (NP0330429)

MOL for NP0330429 (n-[7-(9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-2-benzoxacyclododecin-3-yl)-6-hydroxy-5-methyloct-2-en-1-yl]-3-hydroxy-2-methylhexanimidic acid)

3D MOL for NP0330429 (n-[7-(9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-2-benzoxacyclododecin-3-yl)-6-hydroxy-5-methyloct-2-en-1-yl]-3-hydroxy-2-methylhexanimidic acid)

3D SDF for NP0330429 (n-[7-(9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-2-benzoxacyclododecin-3-yl)-6-hydroxy-5-methyloct-2-en-1-yl]-3-hydroxy-2-methylhexanimidic acid)

3D-SDF for NP0330429 (n-[7-(9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-2-benzoxacyclododecin-3-yl)-6-hydroxy-5-methyloct-2-en-1-yl]-3-hydroxy-2-methylhexanimidic acid)

PDB for NP0330429 (n-[7-(9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-2-benzoxacyclododecin-3-yl)-6-hydroxy-5-methyloct-2-en-1-yl]-3-hydroxy-2-methylhexanimidic acid)

3D PDB for NP0330429 (n-[7-(9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-2-benzoxacyclododecin-3-yl)-6-hydroxy-5-methyloct-2-en-1-yl]-3-hydroxy-2-methylhexanimidic acid)

SMILES for NP0330429 (n-[7-(9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-2-benzoxacyclododecin-3-yl)-6-hydroxy-5-methyloct-2-en-1-yl]-3-hydroxy-2-methylhexanimidic acid)

INCHI for NP0330429 (n-[7-(9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-2-benzoxacyclododecin-3-yl)-6-hydroxy-5-methyloct-2-en-1-yl]-3-hydroxy-2-methylhexanimidic acid)

Structure for NP0330429 (n-[7-(9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-2-benzoxacyclododecin-3-yl)-6-hydroxy-5-methyloct-2-en-1-yl]-3-hydroxy-2-methylhexanimidic acid)

3D Structure for NP0330429 (n-[7-(9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-2-benzoxacyclododecin-3-yl)-6-hydroxy-5-methyloct-2-en-1-yl]-3-hydroxy-2-methylhexanimidic acid)