NP-MRD: Showing NP-Card for 24-benzyl-5,30-dihydroxy-12,15-diisopropyl-13,27-dimethyl-3-(1-phenylpropan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone (NP0220380)

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Record Information

Version

2.0

Created at

2022-09-05 21:40:35 UTC

Updated at

2022-09-05 21:40:36 UTC

NP-MRD ID

NP0220380

Secondary Accession Numbers

None

Natural Product Identification

Common Name

24-benzyl-5,30-dihydroxy-12,15-diisopropyl-13,27-dimethyl-3-(1-phenylpropan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone

Description

24-Benzyl-5,30-dihydroxy-13,27-dimethyl-3-(1-phenylpropan-2-yl)-12,15-bis(propan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]Tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. 24-benzyl-5,30-dihydroxy-12,15-diisopropyl-13,27-dimethyl-3-(1-phenylpropan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone is found in Philinopsis speciosa. 24-Benzyl-5,30-dihydroxy-13,27-dimethyl-3-(1-phenylpropan-2-yl)-12,15-bis(propan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]Tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171508562D          

 69 74  0  0  0  0            999 V2000
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M  END


  Mrv1533004171508562D          

 69 74  0  0  0  0            999 V2000
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 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
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 45 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
  4 56  1  0  0  0  0
 56 57  1  0  0  0  0
 34 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 15 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 64 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220380

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1NC(=O)C2CCCN2C(=O)C(NC(=O)C2CCCN2C(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)OC(=O)C1C)C(C)C)C(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C53H74N6O10/c1-9-19-38-35(7)52(66)68-42(31-37-22-14-11-15-23-37)48(62)59-29-18-26-41(59)53(67)69-45(33(4)5)51(65)56(8)44(32(2)3)50(64)58-28-17-25-40(58)47(61)55-43(34(6)30-36-20-12-10-13-21-36)49(63)57-27-16-24-39(57)46(60)54-38/h10-15,20-23,32-35,38-45H,9,16-19,24-31H2,1-8H3,(H,54,60)(H,55,61)

> <INCHI_KEY>
HEQFVTIDWBACAH-UHFFFAOYSA-N

> <FORMULA>
C53H74N6O10

> <MOLECULAR_WEIGHT>
955.207

> <EXACT_MASS>
954.546642607

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
102.55588704626145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
24-benzyl-13,27-dimethyl-3-(1-phenylpropan-2-yl)-12,15-bis(propan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriacontan-2,5,11,14,17,23,26,30-octone

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
5.699927554333332

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.045594336239752

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.337887651564884

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5642805766605905

> <JCHEM_POLAR_SURFACE_AREA>
192.03999999999996

> <JCHEM_REFRACTIVITY>
257.06919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
24-benzyl-12,15-diisopropyl-13,27-dimethyl-3-(1-phenylpropan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriacontan-2,5,11,14,17,23,26,30-octone

> <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      20.865   0.886   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.298  -0.546   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.775  -0.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.208  -2.203   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      19.558  -2.945   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      20.680  -3.999   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      21.867  -3.017   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      21.505  -5.299   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.751  -4.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.997  -5.299   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.521  -6.764   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      21.981  -6.764   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      22.078  -8.301   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      23.615  -8.398   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      21.789  -9.814   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      21.134 -11.207   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      20.152 -12.394   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      21.206 -13.516   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      18.906 -13.299   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.888 -14.485   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.063 -15.786   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.571 -15.403   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      17.474 -13.866   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      15.946 -14.059   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.946 -15.599   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.419 -13.866   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.036 -15.357   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.552 -15.771   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.136 -16.435   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      12.987 -13.299   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      12.245 -14.648   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.741 -12.394   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.687 -13.516   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.759 -11.207   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.103  -9.814   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.815  -8.301   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.278  -8.398   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.912  -6.764   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.372  -6.764   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.896  -5.299   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.142  -4.394   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      10.388  -5.299   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      11.213  -3.999   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.026  -3.017   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.335  -2.945   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.430  -1.699   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.056  -0.292   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.151   0.954   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.778   2.361   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.309   2.522   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.214   1.276   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.588  -0.131   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.685  -2.203   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      15.176  -1.820   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      14.983  -0.292   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      16.716  -1.820   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.909  -0.292   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.459 -12.032   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.094 -11.319   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.523 -13.571   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      23.254 -10.289   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      24.398  -9.259   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      23.574 -11.796   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      25.039 -12.272   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      26.183 -11.241   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      27.648 -11.717   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      27.968 -13.223   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      26.824 -14.254   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      25.359 -13.778   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   56                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   61                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   58                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   53                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
CONECT   53   45   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    4   57                                                  
CONECT   57   56                                                            
CONECT   58   34   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   15   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   64                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  148    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₃H₇₄N₆O₁₀

Average Mass

955.2070 Da

Monoisotopic Mass

954.54664 Da

IUPAC Name

24-benzyl-13,27-dimethyl-3-(1-phenylpropan-2-yl)-12,15-bis(propan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriacontan-2,5,11,14,17,23,26,30-octone

Traditional Name

24-benzyl-12,15-diisopropyl-13,27-dimethyl-3-(1-phenylpropan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriacontan-2,5,11,14,17,23,26,30-octone

CAS Registry Number

Not Available

SMILES

CCCC1NC(=O)C2CCCN2C(=O)C(NC(=O)C2CCCN2C(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)OC(=O)C1C)C(C)C)C(C)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C53H74N6O10/c1-9-19-38-35(7)52(66)68-42(31-37-22-14-11-15-23-37)48(62)59-29-18-26-41(59)53(67)69-45(33(4)5)51(65)56(8)44(32(2)3)50(64)58-28-17-25-40(58)47(61)55-43(34(6)30-36-20-12-10-13-21-36)49(63)57-27-16-24-39(57)46(60)54-38/h10-15,20-23,32-35,38-45H,9,16-19,24-31H2,1-8H3,(H,54,60)(H,55,61)

InChI Key

HEQFVTIDWBACAH-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
Philinopsis speciosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolide
Macrolactam
Alpha-amino acid or derivatives
Phenylpropane
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Organooxygen compound
Organonitrogen 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	4.64	ALOGPS
logP	5.7	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.34	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	192.04 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	257.07 m³·mol⁻¹	ChemAxon
Polarizability	102.56 Å³	ChemAxon
Number of Rings	6	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

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

73208243

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 24-benzyl-5,30-dihydroxy-12,15-diisopropyl-13,27-dimethyl-3-(1-phenylpropan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone (NP0220380)

MOL for NP0220380 (24-benzyl-5,30-dihydroxy-12,15-diisopropyl-13,27-dimethyl-3-(1-phenylpropan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone)

3D MOL for NP0220380 (24-benzyl-5,30-dihydroxy-12,15-diisopropyl-13,27-dimethyl-3-(1-phenylpropan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone)

3D SDF for NP0220380 (24-benzyl-5,30-dihydroxy-12,15-diisopropyl-13,27-dimethyl-3-(1-phenylpropan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone)

3D-SDF for NP0220380 (24-benzyl-5,30-dihydroxy-12,15-diisopropyl-13,27-dimethyl-3-(1-phenylpropan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone)

PDB for NP0220380 (24-benzyl-5,30-dihydroxy-12,15-diisopropyl-13,27-dimethyl-3-(1-phenylpropan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone)

3D PDB for NP0220380 (24-benzyl-5,30-dihydroxy-12,15-diisopropyl-13,27-dimethyl-3-(1-phenylpropan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone)

SMILES for NP0220380 (24-benzyl-5,30-dihydroxy-12,15-diisopropyl-13,27-dimethyl-3-(1-phenylpropan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone)

INCHI for NP0220380 (24-benzyl-5,30-dihydroxy-12,15-diisopropyl-13,27-dimethyl-3-(1-phenylpropan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone)

Structure for NP0220380 (24-benzyl-5,30-dihydroxy-12,15-diisopropyl-13,27-dimethyl-3-(1-phenylpropan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone)

3D Structure for NP0220380 (24-benzyl-5,30-dihydroxy-12,15-diisopropyl-13,27-dimethyl-3-(1-phenylpropan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone)