NP-MRD: Showing NP-Card for (3r,6s,9s,13r)-6-benzyl-3-[(2s)-butan-2-yl]-5,8,11-trihydroxy-9-isopropyl-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one (NP0160520)

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Record Information

Version

2.0

Created at

2022-09-02 18:29:43 UTC

Updated at

2022-09-02 18:29:43 UTC

NP-MRD ID

NP0160520

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,6s,9s,13r)-6-benzyl-3-[(2s)-butan-2-yl]-5,8,11-trihydroxy-9-isopropyl-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022220292D          

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    5.6014    1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -0.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -0.8576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.5453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3400   -1.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6878   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -2.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -1.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128   -0.7381    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  7  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  4  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  4  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  4  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  9 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160520

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC[C@H](C)[C@H]1CC(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CC2=CC=CC=C2)C(O)=N[C@H]([C@@H](C)CC)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H49N3O5/c1-7-9-10-12-15-22(6)25-19-26(35)33-27(20(3)4)30(37)32-24(18-23-16-13-11-14-17-23)29(36)34-28(21(5)8-2)31(38)39-25/h11,13-14,16-17,20-22,24-25,27-28H,7-10,12,15,18-19H2,1-6H3,(H,32,37)(H,33,35)(H,34,36)/t21-,22-,24-,25+,27-,28+/m0/s1

> <INCHI_KEY>
HJBLIOPGIUXVFY-HQFZOUDQSA-N

> <FORMULA>
C31H49N3O5

> <MOLECULAR_WEIGHT>
543.749

> <EXACT_MASS>
543.36722169

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
62.63523110112516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6S,9S,13R)-6-benzyl-3-[(2S)-butan-2-yl]-5,8,11-trihydroxy-13-[(2S)-octan-2-yl]-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.211817484737893

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.7836633373079684

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7230536029547414

> <JCHEM_PKA_STRONGEST_BASIC>
8.478329562945605

> <JCHEM_POLAR_SURFACE_AREA>
124.07000000000001

> <JCHEM_REFRACTIVITY>
152.64100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,9S,13R)-6-benzyl-3-[(2S)-butan-2-yl]-5,8,11-trihydroxy-9-isopropyl-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.118  -0.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.784   0.281   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.451  -0.489   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.117   0.281   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.783  -0.489   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.450   0.281   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.116  -0.489   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.116  -2.029   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.218   0.281   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.042   1.275   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.625   2.701   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.185   4.010   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.161   2.587   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.537   3.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.362   5.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.600   6.006   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.950   5.704   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.962   2.977   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.180   3.920   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       5.170   1.451   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.595   0.868   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.813   1.811   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.238   1.228   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.456   2.171   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.881   1.588   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.089   0.062   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.872  -0.881   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.446  -0.298   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.803  -0.658   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.229  -1.241   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       5.586  -1.601   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       4.160  -1.018   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.368  -2.544   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.150  -3.487   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.793  -3.127   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.001  -4.653   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.943  -1.961   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.214  -3.317   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.517  -1.378   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   39                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   32   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    9                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₉N₃O₅

Average Mass

543.7490 Da

Monoisotopic Mass

543.36722 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCC[C@H](C)[C@H]1CC(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CC2=CC=CC=C2)C(O)=N[C@H]([C@@H](C)CC)C(=O)O1

InChI Identifier

InChI=1S/C31H49N3O5/c1-7-9-10-12-15-22(6)25-19-26(35)33-27(20(3)4)30(37)32-24(18-23-16-13-11-14-17-23)29(36)34-28(21(5)8-2)31(38)39-25/h11,13-14,16-17,20-22,24-25,27-28H,7-10,12,15,18-19H2,1-6H3,(H,32,37)(H,33,35)(H,34,36)/t21-,22-,24-,25+,27-,28+/m0/s1

InChI Key

HJBLIOPGIUXVFY-HQFZOUDQSA-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
logP	4.86	ALOGPS
logS	-5.3	ALOGPS

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,6s,9s,13r)-6-benzyl-3-[(2s)-butan-2-yl]-5,8,11-trihydroxy-9-isopropyl-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one (NP0160520)

MOL for NP0160520 ((3r,6s,9s,13r)-6-benzyl-3-[(2s)-butan-2-yl]-5,8,11-trihydroxy-9-isopropyl-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one)

3D MOL for NP0160520 ((3r,6s,9s,13r)-6-benzyl-3-[(2s)-butan-2-yl]-5,8,11-trihydroxy-9-isopropyl-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one)

3D SDF for NP0160520 ((3r,6s,9s,13r)-6-benzyl-3-[(2s)-butan-2-yl]-5,8,11-trihydroxy-9-isopropyl-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one)

3D-SDF for NP0160520 ((3r,6s,9s,13r)-6-benzyl-3-[(2s)-butan-2-yl]-5,8,11-trihydroxy-9-isopropyl-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one)

PDB for NP0160520 ((3r,6s,9s,13r)-6-benzyl-3-[(2s)-butan-2-yl]-5,8,11-trihydroxy-9-isopropyl-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one)

3D PDB for NP0160520 ((3r,6s,9s,13r)-6-benzyl-3-[(2s)-butan-2-yl]-5,8,11-trihydroxy-9-isopropyl-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one)

SMILES for NP0160520 ((3r,6s,9s,13r)-6-benzyl-3-[(2s)-butan-2-yl]-5,8,11-trihydroxy-9-isopropyl-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one)

INCHI for NP0160520 ((3r,6s,9s,13r)-6-benzyl-3-[(2s)-butan-2-yl]-5,8,11-trihydroxy-9-isopropyl-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one)

Structure for NP0160520 ((3r,6s,9s,13r)-6-benzyl-3-[(2s)-butan-2-yl]-5,8,11-trihydroxy-9-isopropyl-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one)

3D Structure for NP0160520 ((3r,6s,9s,13r)-6-benzyl-3-[(2s)-butan-2-yl]-5,8,11-trihydroxy-9-isopropyl-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one)