NP-MRD: Showing NP-Card for 1,10-dihydroxy-16-(3-hydroxy-2-methylpropyl)-6-isopropyl-5,8,9-trimethyl-3-(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 (NP0309242)

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Record Information

Version

2.0

Created at

2022-09-11 03:42:36 UTC

Updated at

2022-09-11 03:42:37 UTC

NP-MRD ID

NP0309242

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,10-dihydroxy-16-(3-hydroxy-2-methylpropyl)-6-isopropyl-5,8,9-trimethyl-3-(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-(Butan-2-yl)-1,10-dihydroxy-16-(3-hydroxy-2-methylpropyl)-5,8,9-trimethyl-6-(propan-2-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. 3-(Butan-2-yl)-1,10-dihydroxy-16-(3-hydroxy-2-methylpropyl)-5,8,9-trimethyl-6-(propan-2-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 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151519222D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004151519222D          

 43 44  0  0  0  0            999 V2000
    1.0556   -2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203   -1.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   -0.8540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    0.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    1.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710    0.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    2.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194    2.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845    2.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    1.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    3.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411    2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    2.6722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    1.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169    0.4897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247    0.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678   -0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -0.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186   -0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735   -1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108   -0.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -1.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    0.3773    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
  3  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  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
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0309242

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)CO)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H51N5O8/c1-9-19(5)24-29(41)34(8)25(17(2)3)30(42)33(7)20(6)26(38)31-13-12-23(37)43-22(15-18(4)16-36)28(40)35-14-10-11-21(35)27(39)32-24/h17-22,24-25,36H,9-16H2,1-8H3,(H,31,38)(H,32,39)

> <INCHI_KEY>
AWWUJFLMKZWRNF-UHFFFAOYSA-N

> <FORMULA>
C30H51N5O8

> <MOLECULAR_WEIGHT>
609.765

> <EXACT_MASS>
609.373763622

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
65.11786410130942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(butan-2-yl)-16-(3-hydroxy-2-methylpropyl)-5,8,9-trimethyl-6-(propan-2-yl)-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
0.013257200333332664

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.00506218490732

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.499874327000779

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5910191035391943

> <JCHEM_POLAR_SURFACE_AREA>
165.66

> <JCHEM_REFRACTIVITY>
157.64010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-(3-hydroxy-2-methylpropyl)-6-isopropyl-5,8,9-trimethyl-3-(sec-butyl)-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       1.970  -4.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.478  -4.519   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.503  -3.370   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.011  -3.683   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.021  -1.907   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.513  -1.594   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.916  -0.018   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.086   0.982   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.578   0.745   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.952   0.577   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.585   1.981   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.446   3.017   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.891   2.253   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.422   2.421   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.492   1.314   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.598   3.629   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.147   5.102   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.646   5.447   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.195   6.920   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.596   4.321   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.904   4.666   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.105   3.316   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.131   4.465   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.648   5.928   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.638   4.152   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.663   5.301   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      10.171   4.988   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      10.654   3.526   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.162   3.213   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.629   2.376   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.121   2.690   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      10.112   0.914   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      11.619   0.601   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.086  -0.235   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.569  -1.698   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.579   0.078   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.061  -1.384   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.097  -2.524   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.036  -2.534   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       6.554  -1.071   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       6.085  -2.538   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.046  -0.758   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.563   0.704   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   16   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   36   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    5   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

C₃₀H₅₁N₅O₈

Average Mass

609.7650 Da

Monoisotopic Mass

609.37376 Da

IUPAC Name

3-(butan-2-yl)-16-(3-hydroxy-2-methylpropyl)-5,8,9-trimethyl-6-(propan-2-yl)-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

Traditional Name

16-(3-hydroxy-2-methylpropyl)-6-isopropyl-5,8,9-trimethyl-3-(sec-butyl)-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)CO)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O

InChI Identifier

InChI=1S/C30H51N5O8/c1-9-19(5)24-29(41)34(8)25(17(2)3)30(42)33(7)20(6)26(38)31-13-12-23(37)43-22(15-18(4)16-36)28(40)35-14-10-11-21(35)27(39)32-24/h17-22,24-25,36H,9-16H2,1-8H3,(H,31,38)(H,32,39)

InChI Key

AWWUJFLMKZWRNF-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
Alcohol
Carbonyl group
Primary alcohol
Organic oxygen compound
Organonitrogen compound
Organooxygen 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	1.39	ALOGPS
logP	0.013	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.5	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.66 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	157.64 m³·mol⁻¹	ChemAxon
Polarizability	65.12 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

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

3084478

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 1,10-dihydroxy-16-(3-hydroxy-2-methylpropyl)-6-isopropyl-5,8,9-trimethyl-3-(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 (NP0309242)

MOL for NP0309242 (1,10-dihydroxy-16-(3-hydroxy-2-methylpropyl)-6-isopropyl-5,8,9-trimethyl-3-(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 NP0309242 (1,10-dihydroxy-16-(3-hydroxy-2-methylpropyl)-6-isopropyl-5,8,9-trimethyl-3-(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 NP0309242 (1,10-dihydroxy-16-(3-hydroxy-2-methylpropyl)-6-isopropyl-5,8,9-trimethyl-3-(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 NP0309242 (1,10-dihydroxy-16-(3-hydroxy-2-methylpropyl)-6-isopropyl-5,8,9-trimethyl-3-(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 NP0309242 (1,10-dihydroxy-16-(3-hydroxy-2-methylpropyl)-6-isopropyl-5,8,9-trimethyl-3-(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 NP0309242 (1,10-dihydroxy-16-(3-hydroxy-2-methylpropyl)-6-isopropyl-5,8,9-trimethyl-3-(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 NP0309242 (1,10-dihydroxy-16-(3-hydroxy-2-methylpropyl)-6-isopropyl-5,8,9-trimethyl-3-(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 NP0309242 (1,10-dihydroxy-16-(3-hydroxy-2-methylpropyl)-6-isopropyl-5,8,9-trimethyl-3-(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 NP0309242 (1,10-dihydroxy-16-(3-hydroxy-2-methylpropyl)-6-isopropyl-5,8,9-trimethyl-3-(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 NP0309242 (1,10-dihydroxy-16-(3-hydroxy-2-methylpropyl)-6-isopropyl-5,8,9-trimethyl-3-(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)