NP-MRD: Showing NP-Card for (3s,9s,13s,16s,19s)-16-benzyl-3,19-bis[(2s)-butan-2-yl]-1,4,11-trihydroxy-13-isopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone (NP0329240)

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Record Information

Version

2.0

Created at

2022-09-12 13:27:14 UTC

Updated at

2022-09-12 13:27:15 UTC

NP-MRD ID

NP0329240

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,9s,13s,16s,19s)-16-benzyl-3,19-bis[(2s)-butan-2-yl]-1,4,11-trihydroxy-13-isopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone

Description

(3S,9S,13S,16S,19S)-16-benzyl-3,19-bis[(2S)-butan-2-yl]-1,4,11-trihydroxy-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-13-(propan-2-yl)-3H,6H,7H,9H,10H,13H,14H,15H,16H,17H,19H,20H,22H,23H,24H,24aH-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone 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 (3S,9S,13S,16S,19S)-16-benzyl-3,19-bis[(2S)-butan-2-yl]-1,4,11-trihydroxy-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-13-(propan-2-yl)-3H,6H,7H,9H,10H,13H,14H,15H,16H,17H,19H,20H,22H,23H,24H,24aH-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122215272D          

 58 60  0  0  1  0            999 V2000
   -2.8579    0.0000    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
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   -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 O   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
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  1  2  3  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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  1  0  0  0
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 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
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 41 42  2  0  0  0  0
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 56 58  1  0  0  0  0
M  END

     RDKit          3D

123125  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309122215272D          

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  6 56  1  0  0  0  0
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 56 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329240

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1OC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H](N=C(O)C(C)(C)[C@H](CCCC#C)OC(=O)CN=C(O)[C@@H](N=C(O)C2CCCN2C1=O)[C@@H](C)CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H65N5O9/c1-11-14-16-23-33-44(8,9)43(56)47-35(27(4)5)40(53)48(10)32(25-30-20-17-15-18-21-30)42(55)58-37(29(7)13-3)41(54)49-24-19-22-31(49)38(51)46-36(28(6)12-2)39(52)45-26-34(50)57-33/h1,15,17-18,20-21,27-29,31-33,35-37H,12-14,16,19,22-26H2,2-10H3,(H,45,52)(H,46,51)(H,47,56)/t28-,29-,31?,32-,33-,35-,36-,37-/m0/s1

> <INCHI_KEY>
MGUMDFGKOQUYTD-JZLULZLYSA-N

> <FORMULA>
C44H65N5O9

> <MOLECULAR_WEIGHT>
808.03

> <EXACT_MASS>
807.478228693

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
87.23452016262009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,9S,13S,16S,19S)-16-benzyl-3,19-bis[(2S)-butan-2-yl]-1,4,11-trihydroxy-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-13-(propan-2-yl)-3H,6H,7H,9H,10H,13H,14H,15H,16H,17H,19H,20H,22H,23H,24H,24aH-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone

> <JCHEM_LOGP>
7.529925095666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.433101008098688

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6723106622898753

> <JCHEM_PKA_STRONGEST_BASIC>
1.7570772612422387

> <JCHEM_POLAR_SURFACE_AREA>
190.98999999999998

> <JCHEM_REFRACTIVITY>
218.1354

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,9S,13S,16S,19S)-16-benzyl-3,19-bis[(2S)-butan-2-yl]-1,4,11-trihydroxy-13-isopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3H,6H,9H,13H,16H,19H,22H,23H,24H,24aH-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.708   4.487   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.656   3.816   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.188   3.977   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.814   2.570   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      10.669   1.540   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.575  -4.326   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.518  -3.616   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.205  -2.364   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   56                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   37   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   53                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   49   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    6   57   58                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₆₅N₅O₉

Average Mass

808.0300 Da

Monoisotopic Mass

807.47823 Da

IUPAC Name

Traditional Name

(3S,9S,13S,16S,19S)-16-benzyl-3,19-bis[(2S)-butan-2-yl]-1,4,11-trihydroxy-13-isopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3H,6H,9H,13H,16H,19H,22H,23H,24H,24aH-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1OC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H](N=C(O)C(C)(C)[C@H](CCCC#C)OC(=O)CN=C(O)[C@@H](N=C(O)C2CCCN2C1=O)[C@@H](C)CC)C(C)C

InChI Identifier

InChI=1S/C44H65N5O9/c1-11-14-16-23-33-44(8,9)43(56)47-35(27(4)5)40(53)48(10)32(25-30-20-17-15-18-21-30)42(55)58-37(29(7)13-3)41(54)49-24-19-22-31(49)38(51)46-36(28(6)12-2)39(52)45-26-34(50)57-33/h1,15,17-18,20-21,27-29,31-33,35-37H,12-14,16,19,22-26H2,2-10H3,(H,45,52)(H,46,51)(H,47,56)/t28-,29-,31?,32-,33-,35-,36-,37-/m0/s1

InChI Key

MGUMDFGKOQUYTD-JZLULZLYSA-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
Macrolide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Acetylide
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.53	ChemAxon
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	1.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	190.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	218.14 m³·mol⁻¹	ChemAxon
Polarizability	87.23 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2281400

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3012490

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,9s,13s,16s,19s)-16-benzyl-3,19-bis[(2s)-butan-2-yl]-1,4,11-trihydroxy-13-isopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone (NP0329240)

MOL for NP0329240 ((3s,9s,13s,16s,19s)-16-benzyl-3,19-bis[(2s)-butan-2-yl]-1,4,11-trihydroxy-13-isopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone)

3D MOL for NP0329240 ((3s,9s,13s,16s,19s)-16-benzyl-3,19-bis[(2s)-butan-2-yl]-1,4,11-trihydroxy-13-isopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone)

3D SDF for NP0329240 ((3s,9s,13s,16s,19s)-16-benzyl-3,19-bis[(2s)-butan-2-yl]-1,4,11-trihydroxy-13-isopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone)

3D-SDF for NP0329240 ((3s,9s,13s,16s,19s)-16-benzyl-3,19-bis[(2s)-butan-2-yl]-1,4,11-trihydroxy-13-isopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone)

PDB for NP0329240 ((3s,9s,13s,16s,19s)-16-benzyl-3,19-bis[(2s)-butan-2-yl]-1,4,11-trihydroxy-13-isopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone)

3D PDB for NP0329240 ((3s,9s,13s,16s,19s)-16-benzyl-3,19-bis[(2s)-butan-2-yl]-1,4,11-trihydroxy-13-isopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone)

SMILES for NP0329240 ((3s,9s,13s,16s,19s)-16-benzyl-3,19-bis[(2s)-butan-2-yl]-1,4,11-trihydroxy-13-isopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone)

INCHI for NP0329240 ((3s,9s,13s,16s,19s)-16-benzyl-3,19-bis[(2s)-butan-2-yl]-1,4,11-trihydroxy-13-isopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone)

Structure for NP0329240 ((3s,9s,13s,16s,19s)-16-benzyl-3,19-bis[(2s)-butan-2-yl]-1,4,11-trihydroxy-13-isopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone)

3D Structure for NP0329240 ((3s,9s,13s,16s,19s)-16-benzyl-3,19-bis[(2s)-butan-2-yl]-1,4,11-trihydroxy-13-isopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone)