NP-MRD: Showing NP-Card for 1,10-dihydroxy-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-3,6-bis(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone (NP0222969)

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Record Information

Version

2.0

Created at

2022-09-06 00:56:17 UTC

Updated at

2022-09-06 00:56:17 UTC

NP-MRD ID

NP0222969

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,10-dihydroxy-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-3,6-bis(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone

Description

3,6-Bis(butan-2-yl)-1,10-dihydroxy-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-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 3,6-bis(butan-2-yl)-1,10-dihydroxy-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062202562D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309062202562D          

 43 44  0  0  0  0            999 V2000
    5.7421    1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3067    0.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327   -0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4359   -0.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6746    0.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100    0.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    0.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1236   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9457   -0.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1339   -1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8944   -1.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4281   -1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7875   -0.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1297   -2.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6811   -2.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3264   -2.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7618   -1.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878   -3.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524   -3.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4137   -4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4556   -3.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202   -4.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845   -3.5094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7199   -2.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459   -4.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6105   -4.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2426   -4.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040   -5.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5686   -5.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007   -5.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361   -4.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780   -3.8858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -3.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4559   -2.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   -2.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273   -2.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563   -3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134   -1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907   -1.7048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3940   -1.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586   -2.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 28  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0222969

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N=C(O)C2C(C)CCN2C(=O)C(CC=C)OC(=O)CCN=C(O)C(C)N(C)C(=O)C(C(C)CC)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H51N5O7/c1-10-13-22-29(40)36-17-15-20(6)25(36)28(39)33-24(18(4)11-2)30(41)35(9)26(19(5)12-3)31(42)34(8)21(7)27(38)32-16-14-23(37)43-22/h10,18-22,24-26H,1,11-17H2,2-9H3,(H,32,38)(H,33,39)

> <INCHI_KEY>
PGUIAWATJDLBEN-UHFFFAOYSA-N

> <FORMULA>
C31H51N5O7

> <MOLECULAR_WEIGHT>
605.777

> <EXACT_MASS>
605.378849002

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
64.87325158347399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-bis(butan-2-yl)-1,10-dihydroxy-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone

> <JCHEM_LOGP>
2.1144662672222347

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.574403429709832

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9677475329585907

> <JCHEM_PKA_STRONGEST_BASIC>
5.485558431226999

> <JCHEM_POLAR_SURFACE_AREA>
152.41

> <JCHEM_REFRACTIVITY>
161.39990000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,10-dihydroxy-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-3,6-bis(sec-butyl)-3H,6H,9H,12H,13H,16H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      10.719   2.363   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.773   1.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.327  -0.234   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.381  -1.357   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.880  -1.006   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.326   0.469   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.272   1.591   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.825   0.820   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.031  -0.358   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      18.565  -0.487   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      18.917  -1.986   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      20.336  -2.584   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.599  -2.784   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.403  -1.813   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      17.042  -4.374   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      18.071  -5.520   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.543  -4.726   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.489  -3.603   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.097  -6.200   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.151  -7.323   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.706  -8.797   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.651  -6.971   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.704  -8.094   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      13.598  -6.551   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      12.544  -5.428   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.152  -8.025   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.206  -9.148   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.653  -8.376   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.207  -9.851   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.261 -10.973   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.708 -10.202   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.654  -9.079   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      10.599  -7.254   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      11.044  -5.779   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.051  -4.614   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.991  -4.656   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.451  -4.688   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.572  -5.953   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.945  -3.234   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.172  -2.303   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      10.436  -3.182   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      11.935  -2.831   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.989  -3.954   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36   42                                                  
CONECT   42   41    4   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₁N₅O₇

Average Mass

605.7770 Da

Monoisotopic Mass

605.37885 Da

IUPAC Name

3,6-bis(butan-2-yl)-1,10-dihydroxy-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone

Traditional Name

1,10-dihydroxy-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-3,6-bis(sec-butyl)-3H,6H,9H,12H,13H,16H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone

CAS Registry Number

Not Available

SMILES

CCC(C)C1N=C(O)C2C(C)CCN2C(=O)C(CC=C)OC(=O)CCN=C(O)C(C)N(C)C(=O)C(C(C)CC)N(C)C1=O

InChI Identifier

InChI=1S/C31H51N5O7/c1-10-13-22-29(40)36-17-15-20(6)25(36)28(39)33-24(18(4)11-2)30(41)35(9)26(19(5)12-3)31(42)34(8)21(7)27(38)32-16-14-23(37)43-22/h10,18-22,24-26H,1,11-17H2,2-9H3,(H,32,38)(H,33,39)

InChI Key

PGUIAWATJDLBEN-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 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
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.11	ChemAxon
pKa (Strongest Acidic)	2.97	ChemAxon
pKa (Strongest Basic)	5.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	152.41 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	161.4 m³·mol⁻¹	ChemAxon
Polarizability	64.87 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

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85202290

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General References

LOTUS database [Link]

Showing NP-Card for 1,10-dihydroxy-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-3,6-bis(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone (NP0222969)

MOL for NP0222969 (1,10-dihydroxy-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-3,6-bis(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

3D MOL for NP0222969 (1,10-dihydroxy-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-3,6-bis(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

3D SDF for NP0222969 (1,10-dihydroxy-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-3,6-bis(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

3D-SDF for NP0222969 (1,10-dihydroxy-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-3,6-bis(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

PDB for NP0222969 (1,10-dihydroxy-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-3,6-bis(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

3D PDB for NP0222969 (1,10-dihydroxy-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-3,6-bis(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

SMILES for NP0222969 (1,10-dihydroxy-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-3,6-bis(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

INCHI for NP0222969 (1,10-dihydroxy-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-3,6-bis(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

Structure for NP0222969 (1,10-dihydroxy-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-3,6-bis(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

3D Structure for NP0222969 (1,10-dihydroxy-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-3,6-bis(sec-butyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)