NP-MRD: Showing NP-Card for BMY 42448 (NP0061442)

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Record Information

Version

2.0

Created at

2022-04-28 06:13:59 UTC

Updated at

2022-04-28 06:13:59 UTC

NP-MRD ID

NP0061442

Secondary Accession Numbers

None

Natural Product Identification

Common Name

BMY 42448

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208142D          

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M  END

     RDKit          3D

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 39 90  1  0
M  END


  Mrv1652304282208142D          

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   10.9839    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 31  1  1  0  0  0
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 35 36  1  6  0  0  0
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 37 38  2  0  0  0  0
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 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
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 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 35 46  1  0  0  0  0
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 32 47  1  0  0  0  0
 46 48  1  1  0  0  0
 34 49  1  6  0  0  0
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 15 51  1  6  0  0  0
 51 52  1  0  0  0  0
  4 53  1  6  0  0  0
  2 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
  1 57  1  1  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061442

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1C[C@@]23OC(=O)C(=C2O)C(=O)[C@]2(CC)[C@H](C\C=C\C\C=C\[C@@]3(C)C=C1C(O)=O)C=C[C@H]1[C@H]2CC[C@@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](NC(=O)C2=C(Cl)C=C(Cl)N2)[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C44H54Cl2N2O10/c1-6-24-20-44-38(51)33(41(55)58-44)37(50)43(7-2)25(12-10-8-9-11-17-42(44,5)21-27(24)40(53)54)14-15-26-28(43)16-13-22(3)36(26)57-32-19-30(49)34(23(4)56-32)48-39(52)35-29(45)18-31(46)47-35/h8,10-11,14-15,17-18,21-26,28,30,32,34,36,47,49,51H,6-7,9,12-13,16,19-20H2,1-5H3,(H,48,52)(H,53,54)/b10-8+,17-11+/t22-,23-,24+,25-,26+,28-,30+,32+,34-,36-,42+,43-,44-/m1/s1

> <INCHI_KEY>
VJLGDMURVJFPJD-AYULTJNNSA-N

> <FORMULA>
C44H54Cl2N2O10

> <MOLECULAR_WEIGHT>
841.82

> <EXACT_MASS>
840.3155513

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
85.0206607305428

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,6S,7E,10E,13R,16S,17R,18R,21R,22R)-17-{[(2R,4S,5S,6R)-5-(3,5-dichloro-1H-pyrrole-2-amido)-4-hydroxy-6-methyloxan-2-yl]oxy}-3,22-diethyl-27-hydroxy-6,18-dimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylic acid

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
7.404752788666667

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.218168188991461

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5295164361281803

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6316409150771127

> <JCHEM_POLAR_SURFACE_AREA>
184.48

> <JCHEM_REFRACTIVITY>
221.5472000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,6S,7E,10E,13R,16S,17R,18R,21R,22R)-17-{[(2R,4S,5S,6R)-5-(3,5-dichloro-1H-pyrrole-2-amido)-4-hydroxy-6-methyloxan-2-yl]oxy}-3,22-diethyl-27-hydroxy-6,18-dimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       2.882  -2.211   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.002  -2.068   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.054  -3.188   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.287  -3.796   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.394  -2.726   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.732  -3.517   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.004  -4.141   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.537  -3.998   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.373  -5.291   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.417  -2.445   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.033  -3.120   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.200  -4.651   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.276  -3.172   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.012  -3.339   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.764  -4.913   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.071  -6.422   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.992  -7.634   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.512  -7.209   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.404  -8.279   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.923  -7.854   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.551  -6.360   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.659  -5.290   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.531  -6.911   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.685  -5.890   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.377  -4.381   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.128  -4.273   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.800  -2.278   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.763  -1.363   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.224  -1.851   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.531  -3.360   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.991  -3.849   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.145  -2.828   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.837  -1.319   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.991  -0.299   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.451  -0.787   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      15.604   0.233   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      17.065  -0.255   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.372  -1.764   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      18.218   0.765   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.070   2.298   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.483   2.912   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.503   1.759   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      19.722   0.432   0.000  0.00  0.00           N+0
HETATM   44 Cl   UNK     0      22.036   1.907   0.000  0.00  0.00          Cl+0
HETATM   45 Cl   UNK     0      16.744   3.080   0.000  0.00  0.00          Cl+0
HETATM   46  C   UNK     0      14.758  -2.296   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.605  -3.317   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      16.219  -2.785   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.684   1.210   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.377  -0.831   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.717  -3.704   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.146  -2.273   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.103  -4.782   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.560  -0.593   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.617   0.528   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -0.938  -0.238   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.557  -1.302   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.115   0.173   0.000  0.00  0.00           C+0
CONECT    1    2    6   57                                                  
CONECT    2    1    3   54                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   22   53                                             
CONECT    5    4    6    7   11                                             
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   26   51                                             
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    4                                                       
CONECT   23   16   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   15   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   50                                                  
CONECT   30   29   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   47                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   49                                                  
CONECT   35   34   36   46                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42   39                                                       
CONECT   44   42                                                            
CONECT   45   40                                                            
CONECT   46   35   47   48                                                  
CONECT   47   46   32                                                       
CONECT   48   46                                                            
CONECT   49   34                                                            
CONECT   50   29                                                            
CONECT   51   15   52                                                       
CONECT   52   51                                                            
CONECT   53    4                                                            
CONECT   54    2   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57    1   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₅₄Cl₂N₂O₁₀

Average Mass

841.8200 Da

Monoisotopic Mass

840.31555 Da

IUPAC Name

(1S,3S,6S,7E,10E,13R,16S,17R,18R,21R,22R)-17-{[(2R,4S,5S,6R)-5-(3,5-dichloro-1H-pyrrole-2-amido)-4-hydroxy-6-methyloxan-2-yl]oxy}-3,22-diethyl-27-hydroxy-6,18-dimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H]1C[C@@]23OC(=O)C(=C2O)C(=O)[C@]2(CC)[C@H](C\C=C\C\C=C\[C@@]3(C)C=C1C(O)=O)C=C[C@H]1[C@H]2CC[C@@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](NC(=O)C2=C(Cl)C=C(Cl)N2)[C@@H](C)O1

InChI Identifier

InChI=1S/C44H54Cl2N2O10/c1-6-24-20-44-38(51)33(41(55)58-44)37(50)43(7-2)25(12-10-8-9-11-17-42(44,5)21-27(24)40(53)54)14-15-26-28(43)16-13-22(3)36(26)57-32-19-30(49)34(23(4)56-32)48-39(52)35-29(45)18-31(46)47-35/h8,10-11,14-15,17-18,21-26,28,30,32,34,36,47,49,51H,6-7,9,12-13,16,19-20H2,1-5H3,(H,48,52)(H,53,54)/b10-8+,17-11+/t22-,23-,24+,25-,26+,28-,30+,32+,34-,36-,42+,43-,44-/m1/s1

InChI Key

VJLGDMURVJFPJD-AYULTJNNSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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	5.45	ALOGPS
logP	7.4	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	0.53	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	184.48 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	221.55 m³·mol⁻¹	ChemAxon
Polarizability	85.02 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for BMY 42448 (NP0061442)

MOL for NP0061442 (BMY 42448)

3D MOL for NP0061442 (BMY 42448)

3D SDF for NP0061442 (BMY 42448)

3D-SDF for NP0061442 (BMY 42448)

PDB for NP0061442 (BMY 42448)

3D PDB for NP0061442 (BMY 42448)

SMILES for NP0061442 (BMY 42448)

INCHI for NP0061442 (BMY 42448)

Structure for NP0061442 (BMY 42448)

3D Structure for NP0061442 (BMY 42448)