NP-MRD: Showing NP-Card for (9s,15as)-5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione (NP0267596)

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Record Information

Version

2.0

Created at

2022-09-08 12:25:24 UTC

Updated at

2022-09-08 12:25:25 UTC

NP-MRD ID

NP0267596

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9s,15as)-5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione

Description

(2S,5S)-1,11-Epoxy-1,4,7-trioxo-2,3-(tetramethylene)-5-[4-(3-methyl-2-butenyloxy)benzyl]-9,17-dihydroxy-8,12-dimethyl-3,6-diazaoctadecane belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on (2S,5S)-1,11-Epoxy-1,4,7-trioxo-2,3-(tetramethylene)-5-[4-(3-methyl-2-butenyloxy)benzyl]-9,17-dihydroxy-8,12-dimethyl-3,6-diazaoctadecane.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082214252D          

 43 45  0  0  1  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309082214252D          

 43 45  0  0  1  0            999 V2000
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   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229   -0.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
  2  4  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  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  1  0  0  0  0
 22 24  1  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  6  0  0  0
 39 40  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  2  0  0  0  0
 10 42  1  0  0  0  0
 42 43  2  0  0  0  0
  7 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0267596

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)CCCCC(C)C1CC(O)C(C)C(O)=N[C@@H](CC2=CC=C(OCC=C(C)C)C=C2)C(=O)N2CCCC[C@H]2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H52N2O7/c1-22(2)17-19-42-27-15-13-26(14-16-27)20-28-33(40)36-18-9-8-12-29(36)34(41)43-31(21-30(38)25(5)32(39)35-28)23(3)10-6-7-11-24(4)37/h13-17,23-25,28-31,37-38H,6-12,18-21H2,1-5H3,(H,35,39)/t23?,24?,25?,28-,29-,30?,31?/m0/s1

> <INCHI_KEY>
ZEPBFVDNQHEQEH-YVSZJDEZSA-N

> <FORMULA>
C34H52N2O7

> <MOLECULAR_WEIGHT>
600.797

> <EXACT_MASS>
600.377452022

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
67.2677547943666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9S,15aS)-5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1H,3H,4H,5H,6H,9H,10H,12H,13H,14H,15H,15aH-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione

> <JCHEM_LOGP>
5.219444056666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.892326406541422

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.119314485724805

> <JCHEM_PKA_STRONGEST_BASIC>
1.5399056835269926

> <JCHEM_POLAR_SURFACE_AREA>
128.89000000000001

> <JCHEM_REFRACTIVITY>
166.72840000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(9S,15aS)-5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3H,4H,5H,6H,9H,12H,13H,14H,15H,15aH-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione

> <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      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.469  -0.931   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   43                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   42                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   40                                                  
CONECT   13   12   14                                                       
CONECT   14   13   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                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   21   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34   40                                                  
CONECT   40   39   12   41                                                  
CONECT   41   40                                                            
CONECT   42   10   43                                                       
CONECT   43   42    7                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₂N₂O₇

Average Mass

600.7970 Da

Monoisotopic Mass

600.37745 Da

IUPAC Name

(9S,15aS)-5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1H,3H,4H,5H,6H,9H,10H,12H,13H,14H,15H,15aH-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione

Traditional Name

(9S,15aS)-5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3H,4H,5H,6H,9H,12H,13H,14H,15H,15aH-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione

CAS Registry Number

Not Available

SMILES

CC(O)CCCCC(C)C1CC(O)C(C)C(O)=N[C@@H](CC2=CC=C(OCC=C(C)C)C=C2)C(=O)N2CCCC[C@H]2C(=O)O1

InChI Identifier

InChI=1S/C34H52N2O7/c1-22(2)17-19-42-27-15-13-26(14-16-27)20-28-33(40)36-18-9-8-12-29(36)34(41)43-31(21-30(38)25(5)32(39)35-28)23(3)10-6-7-11-24(4)37/h13-17,23-25,28-31,37-38H,6-12,18-21H2,1-5H3,(H,35,39)/t23?,24?,25?,28-,29-,30?,31?/m0/s1

InChI Key

ZEPBFVDNQHEQEH-YVSZJDEZSA-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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Piperidine
Benzenoid
Hydropyridine
Tertiary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Lactone
Lactam
Carboxylic acid derivative
Oxacycle
Azacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
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	5.22	ChemAxon
pKa (Strongest Acidic)	5.12	ChemAxon
pKa (Strongest Basic)	1.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.89 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	166.73 m³·mol⁻¹	ChemAxon
Polarizability	67.27 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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Chemspider ID

9236204

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PubChem Compound

11061048

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References

General References

LOTUS database [Link]

Showing NP-Card for (9s,15as)-5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione (NP0267596)

MOL for NP0267596 ((9s,15as)-5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione)

3D MOL for NP0267596 ((9s,15as)-5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione)

3D SDF for NP0267596 ((9s,15as)-5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione)

3D-SDF for NP0267596 ((9s,15as)-5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione)

PDB for NP0267596 ((9s,15as)-5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione)

3D PDB for NP0267596 ((9s,15as)-5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione)

SMILES for NP0267596 ((9s,15as)-5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione)

INCHI for NP0267596 ((9s,15as)-5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione)

Structure for NP0267596 ((9s,15as)-5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione)

3D Structure for NP0267596 ((9s,15as)-5,7-dihydroxy-3-(7-hydroxyoctan-2-yl)-6-methyl-9-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3h,4h,5h,6h,9h,12h,13h,14h,15h,15ah-pyrido[2,1-c]1-oxa-4,7-diazacyclododecane-1,10-dione)