NP-MRD: Showing NP-Card for (2s,3s,5s,7s,10s,16r,19s,22s,25z,27s)-16-[(2s)-butan-2-yl]-7-tert-butyl-3,18,24-trihydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0¹⁰,¹⁴]triaconta-1(30),17,23,25-tetraene-9,15,21-trione (NP0302945)

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Record Information

Version

2.0

Created at

2022-09-10 16:50:59 UTC

Updated at

2022-09-10 16:51:00 UTC

NP-MRD ID

NP0302945

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,5s,7s,10s,16r,19s,22s,25z,27s)-16-[(2s)-butan-2-yl]-7-tert-butyl-3,18,24-trihydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0¹⁰,¹⁴]triaconta-1(30),17,23,25-tetraene-9,15,21-trione

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102218512D          

 58 61  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309102218512D          

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  5 57  1  0  0  0  0
 57 58  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0302945

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H]1N=C(O)[C@H](C)N(C)C(=O)[C@H](CC2=CC=C(OC)C=C2)N=C(O)\C(C)=C/[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCN2C1=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H67N5O8S/c1-12-26(3)37-42(54)49-19-13-14-34(49)43(55)57-36(44(7,8)9)21-25(2)20-35(50)28(5)40-45-31(24-58-40)22-27(4)38(51)46-33(23-30-15-17-32(56-11)18-16-30)41(53)48(10)29(6)39(52)47-37/h15-18,22,25-26,28-29,31,33-37,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)(H,47,52)/b27-22-/t25-,26-,28-,29-,31-,33-,34-,35-,36-,37+/m0/s1

> <INCHI_KEY>
ZSYPDXOLYNZQGO-QTZMLTNXSA-N

> <FORMULA>
C44H67N5O8S

> <MOLECULAR_WEIGHT>
826.11

> <EXACT_MASS>
825.471035311

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
90.65056086542694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,5S,7S,10S,16R,19S,22S,25Z,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3,18,24-trihydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0^{10,14}]triaconta-1(30),17,23,25-tetraene-9,15,21-trione

> <JCHEM_LOGP>
6.4907202099764945

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.919625889394427

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5995438016087995

> <JCHEM_PKA_STRONGEST_BASIC>
3.844031585733742

> <JCHEM_POLAR_SURFACE_AREA>
173.92000000000002

> <JCHEM_REFRACTIVITY>
226.81820000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,5S,7S,10S,16R,19S,22S,25Z,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3,18,24-trihydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0^{10,14}]triaconta-1(30),17,23,25-tetraene-9,15,21-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       0.765   7.025   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.335   5.594   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.859   5.372   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.813   6.581   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.428   3.941   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.957   3.752   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.884   4.982   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.284   6.400   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.413   4.793   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.013   3.375   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       8.340   6.022   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       7.740   7.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.869   5.833   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.469   4.415   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.797   7.062   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.196   8.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.124   9.709   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.523  11.127   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.451  12.356   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.979  12.168   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.907  13.397   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.436  13.208   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.580  10.749   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.652   9.520   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      12.325   6.873   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      12.926   5.455   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.998   4.226   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.454   5.266   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.382   6.495   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.055   3.848   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.127   2.619   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.260   1.085   0.000  0.00  0.00           C+0
HETATM   33  S   UNK     0      12.842   0.484   0.000  0.00  0.00           S+0
HETATM   34  C   UNK     0      11.671   1.579   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      12.598   2.808   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      10.142   1.768   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.542   3.186   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.214   0.538   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.815  -0.880   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.686   0.727   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.758  -0.502   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.359  -1.920   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.230  -0.313   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.302  -1.542   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.903  -2.960   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.503  -4.378   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.485  -3.561   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.321  -2.360   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.774  -1.353   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.050   0.169   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.135   1.261   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.655   0.821   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.857   0.528   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.603   1.876   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.552   3.001   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0       0.843   2.349   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       2.355   2.642   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.513   1.625   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   57                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   17                                                       
CONECT   25   15   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   31                                                       
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45                                                            
CONECT   49   44   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   56                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   52   57                                                  
CONECT   57   56    5   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₆₇N₅O₈S

Average Mass

826.1100 Da

Monoisotopic Mass

825.47104 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H]1N=C(O)[C@H](C)N(C)C(=O)[C@H](CC2=CC=C(OC)C=C2)N=C(O)\C(C)=C/[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCN2C1=O)C(C)(C)C

InChI Identifier

InChI=1S/C44H67N5O8S/c1-12-26(3)37-42(54)49-19-13-14-34(49)43(55)57-36(44(7,8)9)21-25(2)20-35(50)28(5)40-45-31(24-58-40)22-27(4)38(51)46-33(23-30-15-17-32(56-11)18-16-30)41(53)48(10)29(6)39(52)47-37/h15-18,22,25-26,28-29,31,33-37,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)(H,47,52)/b27-22-/t25-,26-,28-,29-,31-,33-,34-,35-,36-,37+/m0/s1

InChI Key

ZSYPDXOLYNZQGO-QTZMLTNXSA-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

Classification

Not classified

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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,5s,7s,10s,16r,19s,22s,25z,27s)-16-[(2s)-butan-2-yl]-7-tert-butyl-3,18,24-trihydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0¹⁰,¹⁴]triaconta-1(30),17,23,25-tetraene-9,15,21-trione (NP0302945)

MOL for NP0302945 ((2s,3s,5s,7s,10s,16r,19s,22s,25z,27s)-16-[(2s)-butan-2-yl]-7-tert-butyl-3,18,24-trihydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0¹⁰,¹⁴]triaconta-1(30),17,23,25-tetraene-9,15,21-trione)

3D MOL for NP0302945 ((2s,3s,5s,7s,10s,16r,19s,22s,25z,27s)-16-[(2s)-butan-2-yl]-7-tert-butyl-3,18,24-trihydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0¹⁰,¹⁴]triaconta-1(30),17,23,25-tetraene-9,15,21-trione)

3D SDF for NP0302945 ((2s,3s,5s,7s,10s,16r,19s,22s,25z,27s)-16-[(2s)-butan-2-yl]-7-tert-butyl-3,18,24-trihydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0¹⁰,¹⁴]triaconta-1(30),17,23,25-tetraene-9,15,21-trione)

3D-SDF for NP0302945 ((2s,3s,5s,7s,10s,16r,19s,22s,25z,27s)-16-[(2s)-butan-2-yl]-7-tert-butyl-3,18,24-trihydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0¹⁰,¹⁴]triaconta-1(30),17,23,25-tetraene-9,15,21-trione)

PDB for NP0302945 ((2s,3s,5s,7s,10s,16r,19s,22s,25z,27s)-16-[(2s)-butan-2-yl]-7-tert-butyl-3,18,24-trihydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0¹⁰,¹⁴]triaconta-1(30),17,23,25-tetraene-9,15,21-trione)

3D PDB for NP0302945 ((2s,3s,5s,7s,10s,16r,19s,22s,25z,27s)-16-[(2s)-butan-2-yl]-7-tert-butyl-3,18,24-trihydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0¹⁰,¹⁴]triaconta-1(30),17,23,25-tetraene-9,15,21-trione)

SMILES for NP0302945 ((2s,3s,5s,7s,10s,16r,19s,22s,25z,27s)-16-[(2s)-butan-2-yl]-7-tert-butyl-3,18,24-trihydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0¹⁰,¹⁴]triaconta-1(30),17,23,25-tetraene-9,15,21-trione)

INCHI for NP0302945 ((2s,3s,5s,7s,10s,16r,19s,22s,25z,27s)-16-[(2s)-butan-2-yl]-7-tert-butyl-3,18,24-trihydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0¹⁰,¹⁴]triaconta-1(30),17,23,25-tetraene-9,15,21-trione)

Structure for NP0302945 ((2s,3s,5s,7s,10s,16r,19s,22s,25z,27s)-16-[(2s)-butan-2-yl]-7-tert-butyl-3,18,24-trihydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0¹⁰,¹⁴]triaconta-1(30),17,23,25-tetraene-9,15,21-trione)

3D Structure for NP0302945 ((2s,3s,5s,7s,10s,16r,19s,22s,25z,27s)-16-[(2s)-butan-2-yl]-7-tert-butyl-3,18,24-trihydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0¹⁰,¹⁴]triaconta-1(30),17,23,25-tetraene-9,15,21-trione)