NP-MRD: Showing NP-Card for 6,17,24-trihydroxy-4-methoxy-5,19,22-trimethyl-15-(sec-butyl)-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octaazahexacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁹.0⁴,⁸]triaconta-1(28),6,11,14(30),16,18,21(29),23,25-nonaen-10-one (NP0253424)

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Record Information

Version

2.0

Created at

2022-09-07 17:17:24 UTC

Updated at

2022-09-07 17:17:24 UTC

NP-MRD ID

NP0253424

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,17,24-trihydroxy-4-methoxy-5,19,22-trimethyl-15-(sec-butyl)-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octaazahexacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁹.0⁴,⁸]triaconta-1(28),6,11,14(30),16,18,21(29),23,25-nonaen-10-one

Description

15-(Butan-2-yl)-6,17,24-trihydroxy-4-methoxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octaazahexacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁹.0⁴,⁸]Triaconta-1(28),6,11,14(30),16,18,21(29),23,25-nonaen-10-one belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. 15-(Butan-2-yl)-6,17,24-trihydroxy-4-methoxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octaazahexacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁹.0⁴,⁸]Triaconta-1(28),6,11,14(30),16,18,21(29),23,25-nonaen-10-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171506342D          

 43 48  0  0  0  0            999 V2000
    3.4287    2.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3685    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    0.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259    0.5591    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


  Mrv1533004171506342D          

 43 48  0  0  0  0            999 V2000
    3.4287    2.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0956   -3.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382   -3.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -3.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215   -3.6841    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808   -2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683   -2.6844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -2.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353   -2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466   -1.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893   -2.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987   -1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054   -0.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299   -0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910    0.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0124   -0.8648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8055   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284   -1.4201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585   -0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710   -0.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760   -0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526    1.2824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635    0.1302    0.0000 N   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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  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  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 36  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 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
 39 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0253424

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C2=C(C)OC(=N2)C(C)NC(=O)C2=CSC(=N2)C2CC3(OC)C(NC(=O)N3C)N2C(=O)C2=CSC1=N2

> <INCHI_IDENTIFIER>
InChI=1S/C27H32N8O6S2/c1-7-11(2)17-23-30-15(10-43-23)24(38)35-16(8-27(40-6)25(35)33-26(39)34(27)5)22-29-14(9-42-22)19(36)28-12(3)21-32-18(13(4)41-21)20(37)31-17/h9-12,16-17,25H,7-8H2,1-6H3,(H,28,36)(H,31,37)(H,33,39)

> <INCHI_KEY>
ZMCZEOONQQHJQK-UHFFFAOYSA-N

> <FORMULA>
C27H32N8O6S2

> <MOLECULAR_WEIGHT>
628.72

> <EXACT_MASS>
628.18862313

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
62.908260447859625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(butan-2-yl)-4-methoxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octaazahexacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁹.0⁴,⁸]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.039691986333334

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.105498461751381

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.559010583716379

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8317287707999942

> <JCHEM_POLAR_SURFACE_AREA>
171.89

> <JCHEM_REFRACTIVITY>
153.13419999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-5,19,22-trimethyl-15-(sec-butyl)-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octaazahexacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁹.0⁴,⁸]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone

> <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       6.400   4.317   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.883   4.584   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.894   3.404   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.377   3.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.421   1.957   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.432   0.777   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.915   1.044   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.388   2.491   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.926  -0.136   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.453  -1.583   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.463  -2.763   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.866  -1.868   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.599  -0.351   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.669   0.756   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.991  -4.210   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.507  -4.477   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.035  -5.924   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.045  -7.104   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.551  -6.191   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.500  -7.404   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0       6.947  -6.877   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0       7.057  -5.278   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       5.541  -5.011   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       8.047  -4.098   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.586  -4.043   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.010  -2.563   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.287  -3.424   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.180  -4.960   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.771  -2.136   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       9.157  -0.222   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      10.696  -0.167   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.557   1.110   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      11.223  -1.614   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      12.704  -2.038   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       7.520  -2.651   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       8.509  -1.471   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.026  -1.738   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.982  -0.024   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.558   1.404   0.000  0.00  0.00           C+0
HETATM   41  S   UNK     0       7.378   2.394   0.000  0.00  0.00           S+0
HETATM   42  C   UNK     0       5.938   1.690   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       6.465   0.243   0.000  0.00  0.00           N+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   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13                                                            
CONECT   15   11   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   20                                                       
CONECT   25   23   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30   34                                             
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   27   35                                                  
CONECT   35   34                                                            
CONECT   36   30   25   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    5   43                                                  
CONECT   43   42   39                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂N₈O₆S₂

Average Mass

628.7200 Da

Monoisotopic Mass

628.18862 Da

IUPAC Name

15-(butan-2-yl)-4-methoxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octaazahexacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁹.0⁴,⁸]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone

Traditional Name

4-methoxy-5,19,22-trimethyl-15-(sec-butyl)-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octaazahexacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁹.0⁴,⁸]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C2=C(C)OC(=N2)C(C)NC(=O)C2=CSC(=N2)C2CC3(OC)C(NC(=O)N3C)N2C(=O)C2=CSC1=N2

InChI Identifier

InChI=1S/C27H32N8O6S2/c1-7-11(2)17-23-30-15(10-43-23)24(38)35-16(8-27(40-6)25(35)33-26(39)34(27)5)22-29-14(9-42-22)19(36)28-12(3)21-32-18(13(4)41-21)20(37)31-17/h9-12,16-17,25H,7-8H2,1-6H3,(H,28,36)(H,31,37)(H,33,39)

InChI Key

ZMCZEOONQQHJQK-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 macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
2-heteroaryl carboxamide
Thiazolecarboxylic acid or derivatives
Imidazolidinone
Azole
Imidazolidine
Oxazole
Heteroaromatic compound
Pyrrolidine
Tertiary carboxylic acid amide
Thiazole
Carboxamide group
Lactam
Carbonic acid derivative
Secondary carboxylic acid amide
Urea
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organic oxygen 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	2.05	ALOGPS
logP	2.04	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.56	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	171.89 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	153.13 m³·mol⁻¹	ChemAxon
Polarizability	62.91 Å³	ChemAxon
Number of Rings	6	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

75170782

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,17,24-trihydroxy-4-methoxy-5,19,22-trimethyl-15-(sec-butyl)-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octaazahexacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁹.0⁴,⁸]triaconta-1(28),6,11,14(30),16,18,21(29),23,25-nonaen-10-one (NP0253424)

MOL for NP0253424 (6,17,24-trihydroxy-4-methoxy-5,19,22-trimethyl-15-(sec-butyl)-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octaazahexacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁹.0⁴,⁸]triaconta-1(28),6,11,14(30),16,18,21(29),23,25-nonaen-10-one)

3D MOL for NP0253424 (6,17,24-trihydroxy-4-methoxy-5,19,22-trimethyl-15-(sec-butyl)-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octaazahexacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁹.0⁴,⁸]triaconta-1(28),6,11,14(30),16,18,21(29),23,25-nonaen-10-one)

3D SDF for NP0253424 (6,17,24-trihydroxy-4-methoxy-5,19,22-trimethyl-15-(sec-butyl)-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octaazahexacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁹.0⁴,⁸]triaconta-1(28),6,11,14(30),16,18,21(29),23,25-nonaen-10-one)

3D-SDF for NP0253424 (6,17,24-trihydroxy-4-methoxy-5,19,22-trimethyl-15-(sec-butyl)-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octaazahexacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁹.0⁴,⁸]triaconta-1(28),6,11,14(30),16,18,21(29),23,25-nonaen-10-one)

PDB for NP0253424 (6,17,24-trihydroxy-4-methoxy-5,19,22-trimethyl-15-(sec-butyl)-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octaazahexacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁹.0⁴,⁸]triaconta-1(28),6,11,14(30),16,18,21(29),23,25-nonaen-10-one)

3D PDB for NP0253424 (6,17,24-trihydroxy-4-methoxy-5,19,22-trimethyl-15-(sec-butyl)-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octaazahexacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁹.0⁴,⁸]triaconta-1(28),6,11,14(30),16,18,21(29),23,25-nonaen-10-one)

SMILES for NP0253424 (6,17,24-trihydroxy-4-methoxy-5,19,22-trimethyl-15-(sec-butyl)-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octaazahexacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁹.0⁴,⁸]triaconta-1(28),6,11,14(30),16,18,21(29),23,25-nonaen-10-one)

INCHI for NP0253424 (6,17,24-trihydroxy-4-methoxy-5,19,22-trimethyl-15-(sec-butyl)-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octaazahexacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁹.0⁴,⁸]triaconta-1(28),6,11,14(30),16,18,21(29),23,25-nonaen-10-one)

Structure for NP0253424 (6,17,24-trihydroxy-4-methoxy-5,19,22-trimethyl-15-(sec-butyl)-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octaazahexacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁹.0⁴,⁸]triaconta-1(28),6,11,14(30),16,18,21(29),23,25-nonaen-10-one)

3D Structure for NP0253424 (6,17,24-trihydroxy-4-methoxy-5,19,22-trimethyl-15-(sec-butyl)-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octaazahexacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁹.0⁴,⁸]triaconta-1(28),6,11,14(30),16,18,21(29),23,25-nonaen-10-one)