NP-MRD: Showing NP-Card for 2,11,14,17-tetrahydroxy-16-{[(2-methylbut-3-en-2-yl)oxy]methyl}-19-(2-methylpropyl)-4-(sec-butyl)-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁶,¹⁰]tricosa-2,11,14,17,20(23)-pentaen-5-one (NP0263346)

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Record Information

Version

2.0

Created at

2022-09-08 06:30:02 UTC

Updated at

2022-09-08 06:30:02 UTC

NP-MRD ID

NP0263346

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,11,14,17-tetrahydroxy-16-{[(2-methylbut-3-en-2-yl)oxy]methyl}-19-(2-methylpropyl)-4-(sec-butyl)-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁶,¹⁰]tricosa-2,11,14,17,20(23)-pentaen-5-one

Description

4-(Butan-2-yl)-2,11,14,17-tetrahydroxy-16-{[(2-methylbut-3-en-2-yl)oxy]methyl}-19-(2-methylpropyl)-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁶,¹⁰]Tricosa-2,11,14,17,20(23)-pentaen-5-one belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 2,11,14,17-tetrahydroxy-16-{[(2-methylbut-3-en-2-yl)oxy]methyl}-19-(2-methylpropyl)-4-(sec-butyl)-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁶,¹⁰]tricosa-2,11,14,17,20(23)-pentaen-5-one is found in Didemnum molle. 4-(Butan-2-yl)-2,11,14,17-tetrahydroxy-16-{[(2-methylbut-3-en-2-yl)oxy]methyl}-19-(2-methylpropyl)-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁶,¹⁰]Tricosa-2,11,14,17,20(23)-pentaen-5-one is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171512512D          

 43 45  0  0  0  0            999 V2000
    4.3693   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0539    1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 42  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004171512512D          

 43 45  0  0  0  0            999 V2000
    4.3693   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9286    0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    1.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    2.2616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539    1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    1.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623    2.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9738    2.8428    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588    3.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7504    3.1072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4469    4.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554    4.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8757    4.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841    4.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8876    3.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7266    4.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7146    5.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    6.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943    5.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824    6.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620    7.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501    8.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382    8.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750    8.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    8.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024    8.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2858    5.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    5.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    6.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    5.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690    4.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    4.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402    4.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725    3.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    2.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138    2.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    2.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    3.0659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047    2.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    1.8182    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  2  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 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
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0263346

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C2CSC(=N2)C(CC(C)C)NC(=O)C(COC(C)(C)C=C)NC(=O)CNC(=O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48N6O6S/c1-8-18(5)24-29(41)36-12-10-11-22(36)27(40)31-14-23(37)32-20(15-42-30(6,7)9-2)25(38)33-19(13-17(3)4)28-34-21(16-43-28)26(39)35-24/h9,17-22,24H,2,8,10-16H2,1,3-7H3,(H,31,40)(H,32,37)(H,33,38)(H,35,39)

> <INCHI_KEY>
FCGBWFPYRURNCX-UHFFFAOYSA-N

> <FORMULA>
C30H48N6O6S

> <MOLECULAR_WEIGHT>
620.81

> <EXACT_MASS>
620.335604464

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
65.97082761532832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(butan-2-yl)-16-{[(2-methylbut-3-en-2-yl)oxy]methyl}-19-(2-methylpropyl)-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁶,¹⁰]tricos-20(23)-ene-2,5,11,14,17-pentone

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.0276888150000003

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.058772809528655

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.536687759530047

> <JCHEM_PKA_STRONGEST_BASIC>
1.8269534864636319

> <JCHEM_POLAR_SURFACE_AREA>
158.3

> <JCHEM_REFRACTIVITY>
163.54970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-{[(2-methylbut-3-en-2-yl)oxy]methyl}-19-(2-methylpropyl)-4-(sec-butyl)-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁶,¹⁰]tricos-20(23)-ene-2,5,11,14,17-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       8.156  -0.398   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.134   1.142   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.789   1.893   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.467   1.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.767   3.433   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       8.089   4.222   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.434   3.471   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.456   1.931   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.756   4.260   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.267   3.962   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      13.018   5.307   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0      12.056   6.589   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      10.734   5.800   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      12.034   8.129   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.357   8.918   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.701   8.168   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.024   8.957   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.724   6.628   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      10.690   8.880   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      10.667  10.420   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.990  11.209   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.323  11.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.300  12.710   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.956  13.461   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.933  15.001   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.911  16.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.473  15.023   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.394  14.978   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.604  16.301   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       8.000  10.381   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       6.656  11.132   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.633  12.672   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.333  10.343   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       5.355   8.803   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       4.033   8.014   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.688   8.764   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.055   6.474   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.926   5.427   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.572   4.029   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.890   4.266   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       5.400   5.723   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       5.422   4.183   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.100   3.394   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   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28                                                            
CONECT   30   22   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37   42                                                  
CONECT   42   41    5   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈N₆O₆S

Average Mass

620.8100 Da

Monoisotopic Mass

620.33560 Da

IUPAC Name

4-(butan-2-yl)-16-{[(2-methylbut-3-en-2-yl)oxy]methyl}-19-(2-methylpropyl)-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁶,¹⁰]tricos-20(23)-ene-2,5,11,14,17-pentone

Traditional Name

16-{[(2-methylbut-3-en-2-yl)oxy]methyl}-19-(2-methylpropyl)-4-(sec-butyl)-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁶,¹⁰]tricos-20(23)-ene-2,5,11,14,17-pentone

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C2CSC(=N2)C(CC(C)C)NC(=O)C(COC(C)(C)C=C)NC(=O)CNC(=O)C2CCCN2C1=O

InChI Identifier

InChI=1S/C30H48N6O6S/c1-8-18(5)24-29(41)36-12-10-11-22(36)27(40)31-14-23(37)32-20(15-42-30(6,7)9-2)25(38)33-19(13-17(3)4)28-34-21(16-43-28)26(39)35-24/h9,17-22,24H,2,8,10-16H2,1,3-7H3,(H,31,40)(H,32,37)(H,33,38)(H,35,39)

InChI Key

FCGBWFPYRURNCX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Didemnum molle	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Imidothiolactone
Pyrrolidine
Tertiary carboxylic acid amide
Meta-thiazoline
Carboxamide group
Lactam
Secondary carboxylic acid amide
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic oxide
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	1.74	ALOGPS
logP	1.03	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	10.54	ChemAxon
pKa (Strongest Basic)	1.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	163.55 m³·mol⁻¹	ChemAxon
Polarizability	65.97 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

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

3755802

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,11,14,17-tetrahydroxy-16-{[(2-methylbut-3-en-2-yl)oxy]methyl}-19-(2-methylpropyl)-4-(sec-butyl)-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁶,¹⁰]tricosa-2,11,14,17,20(23)-pentaen-5-one (NP0263346)

MOL for NP0263346 (2,11,14,17-tetrahydroxy-16-{[(2-methylbut-3-en-2-yl)oxy]methyl}-19-(2-methylpropyl)-4-(sec-butyl)-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁶,¹⁰]tricosa-2,11,14,17,20(23)-pentaen-5-one)

3D MOL for NP0263346 (2,11,14,17-tetrahydroxy-16-{[(2-methylbut-3-en-2-yl)oxy]methyl}-19-(2-methylpropyl)-4-(sec-butyl)-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁶,¹⁰]tricosa-2,11,14,17,20(23)-pentaen-5-one)

3D SDF for NP0263346 (2,11,14,17-tetrahydroxy-16-{[(2-methylbut-3-en-2-yl)oxy]methyl}-19-(2-methylpropyl)-4-(sec-butyl)-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁶,¹⁰]tricosa-2,11,14,17,20(23)-pentaen-5-one)

3D-SDF for NP0263346 (2,11,14,17-tetrahydroxy-16-{[(2-methylbut-3-en-2-yl)oxy]methyl}-19-(2-methylpropyl)-4-(sec-butyl)-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁶,¹⁰]tricosa-2,11,14,17,20(23)-pentaen-5-one)

PDB for NP0263346 (2,11,14,17-tetrahydroxy-16-{[(2-methylbut-3-en-2-yl)oxy]methyl}-19-(2-methylpropyl)-4-(sec-butyl)-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁶,¹⁰]tricosa-2,11,14,17,20(23)-pentaen-5-one)

3D PDB for NP0263346 (2,11,14,17-tetrahydroxy-16-{[(2-methylbut-3-en-2-yl)oxy]methyl}-19-(2-methylpropyl)-4-(sec-butyl)-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁶,¹⁰]tricosa-2,11,14,17,20(23)-pentaen-5-one)

SMILES for NP0263346 (2,11,14,17-tetrahydroxy-16-{[(2-methylbut-3-en-2-yl)oxy]methyl}-19-(2-methylpropyl)-4-(sec-butyl)-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁶,¹⁰]tricosa-2,11,14,17,20(23)-pentaen-5-one)

INCHI for NP0263346 (2,11,14,17-tetrahydroxy-16-{[(2-methylbut-3-en-2-yl)oxy]methyl}-19-(2-methylpropyl)-4-(sec-butyl)-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁶,¹⁰]tricosa-2,11,14,17,20(23)-pentaen-5-one)

Structure for NP0263346 (2,11,14,17-tetrahydroxy-16-{[(2-methylbut-3-en-2-yl)oxy]methyl}-19-(2-methylpropyl)-4-(sec-butyl)-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁶,¹⁰]tricosa-2,11,14,17,20(23)-pentaen-5-one)

3D Structure for NP0263346 (2,11,14,17-tetrahydroxy-16-{[(2-methylbut-3-en-2-yl)oxy]methyl}-19-(2-methylpropyl)-4-(sec-butyl)-21-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁶,¹⁰]tricosa-2,11,14,17,20(23)-pentaen-5-one)