NP-MRD: Showing NP-Card for 4,26-dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]octacosa-1(25),2(7),3,5,10,12,14(28),15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol (NP0182764)

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Record Information

Version

1.0

Created at

2022-09-03 21:33:17 UTC

Updated at

2022-09-03 21:33:17 UTC

NP-MRD ID

NP0182764

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,26-dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]octacosa-1(25),2(7),3,5,10,12,14(28),15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol

Description

4,26-Dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]Octacosa-1(24),2,4,6,10(28),11,13,15,17,19(27),20,22,25-tridecaene-5,13,16,24-tetrol belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. 4,26-dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]octacosa-1(25),2(7),3,5,10,12,14(28),15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol is found in Mastigophora diclados. 4,26-Dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]Octacosa-1(24),2,4,6,10(28),11,13,15,17,19(27),20,22,25-tridecaene-5,13,16,24-tetrol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251506362D          

 34 38  0  0  0  0            999 V2000
    3.5318    0.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256    0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9541    0.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7818    0.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8668   -1.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5316   -0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2871   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9519   -0.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3776   -1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1331   -2.1602    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7128   -2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9573   -1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774   -2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8766   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266   -2.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800   -2.1623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9774   -3.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -3.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077   -3.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959   -2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642   -2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228   -1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2496   -1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379   -0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903   -3.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4510   -3.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1012   -4.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 33 34  1  0  0  0  0
M  END

     RDKit          3D

 54 58  0  0  0  0  0  0  0  0999 V2000
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   -0.7009    1.0747   -3.4178 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    3.1628   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    3.3683   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745    2.4349   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0929    3.9781   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    2.7489   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    2.9722    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290    1.9917    2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797    0.6720    1.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671   -0.2925    2.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643    0.3379    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258    1.4269   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -1.0882    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5269   -0.0191   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9105    4.1321    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5603    2.2323    3.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599   -0.0490    3.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822    1.1688   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456   -0.6831    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -4.3892   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463   -4.0300   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597   -1.1334    0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045   -3.5262   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -3.5434   -2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487   -1.0807   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 41  1  0
 18 42  1  0
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 21 44  1  0
 23 45  1  0
 25 46  1  0
 27 47  1  0
M  END


  Mrv1533004251506362D          

 34 38  0  0  0  0            999 V2000
    3.5318    0.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256    0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9541    0.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7818    0.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8668   -1.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5316   -0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2871   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9519   -0.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3776   -1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1331   -2.1602    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7128   -2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9573   -1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774   -2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1266   -2.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6903   -3.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1012   -4.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0182764

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C2CCC3=CC(O)=C(Cl)C=C3C3=CC(Cl)=C(C=C3O)C=CC3=CC=C(O)C(=C3)C1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C28H20Cl2O4/c29-23-14-22-19-13-24(30)28(34)11-17(19)5-1-15-3-7-25(31)20(9-15)21-10-16(4-8-26(21)32)2-6-18(23)12-27(22)33/h2-4,6-14,31-34H,1,5H2

> <INCHI_KEY>
SAIWRJCEKYTPJT-UHFFFAOYSA-N

> <FORMULA>
C28H20Cl2O4

> <MOLECULAR_WEIGHT>
491.36

> <EXACT_MASS>
490.0738645

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
50.01503398997964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,26-dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]octacosa-1(25),2,4,6,10,12,14(28),15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
8.164482517333333

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.567849177441156

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7057760123998245

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5663339403006065

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
137.5986

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,26-dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]octacosa-1(25),2,4,6,10,12,14(28),15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0       6.593   1.790   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.075   1.371   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.162   2.479   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.654   2.075   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.114   0.575   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.659   0.169   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.924  -0.776   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.685  -2.176   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.926  -1.264   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.336  -1.883   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      18.577  -0.971   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      17.505  -3.413   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      18.915  -4.032   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0      16.264  -4.325   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.854  -3.706   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.144  -5.241   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.836  -4.382   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.436  -4.993   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      10.229  -4.036   0.000  0.00  0.00          Cl+0
HETATM   20  C   UNK     0      11.158  -6.515   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.504  -6.392   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.041  -5.731   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.086  -4.333   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.533  -4.018   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.896  -2.568   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.855  -1.361   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.240   0.051   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.419  -1.483   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.933  -3.003   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.428  -0.174   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.964  -0.493   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.489  -7.381   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.909  -6.788   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      15.122  -7.736   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    8   16                                                  
CONECT   16   15   17   33                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28   23                                                       
CONECT   30   28    2   31                                                  
CONECT   31   30    5                                                       
CONECT   32   20   33                                                       
CONECT   33   32   16   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₀Cl₂O₄

Average Mass

491.3600 Da

Monoisotopic Mass

490.07386 Da

IUPAC Name

4,26-dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]octacosa-1(25),2,4,6,10,12,14(28),15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol

Traditional Name

4,26-dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]octacosa-1(25),2,4,6,10,12,14(28),15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol

CAS Registry Number

Not Available

SMILES

OC1=CC=C2CCC3=CC(O)=C(Cl)C=C3C3=CC(Cl)=C(C=C3O)C=CC3=CC=C(O)C(=C3)C1=C2

InChI Identifier

InChI=1S/C28H20Cl2O4/c29-23-14-22-19-13-24(30)28(34)11-17(19)5-1-15-3-7-25(31)20(9-15)21-10-16(4-8-26(21)32)2-6-18(23)12-27(22)33/h2-4,6-14,31-34H,1,5H2

InChI Key

SAIWRJCEKYTPJT-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
Mastigophora diclados	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Aryl halide
Aryl chloride
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	6.23	ALOGPS
logP	8.16	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	7.71	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	137.6 m³·mol⁻¹	ChemAxon
Polarizability	50.02 Å³	ChemAxon
Number of Rings	5	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

73815451

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,26-dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]octacosa-1(25),2(7),3,5,10,12,14(28),15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol (NP0182764)

MOL for NP0182764 (4,26-dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]octacosa-1(25),2(7),3,5,10,12,14(28),15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol)

3D MOL for NP0182764 (4,26-dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]octacosa-1(25),2(7),3,5,10,12,14(28),15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol)

3D SDF for NP0182764 (4,26-dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]octacosa-1(25),2(7),3,5,10,12,14(28),15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol)

3D-SDF for NP0182764 (4,26-dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]octacosa-1(25),2(7),3,5,10,12,14(28),15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol)

PDB for NP0182764 (4,26-dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]octacosa-1(25),2(7),3,5,10,12,14(28),15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol)

3D PDB for NP0182764 (4,26-dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]octacosa-1(25),2(7),3,5,10,12,14(28),15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol)

SMILES for NP0182764 (4,26-dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]octacosa-1(25),2(7),3,5,10,12,14(28),15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol)

INCHI for NP0182764 (4,26-dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]octacosa-1(25),2(7),3,5,10,12,14(28),15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol)

Structure for NP0182764 (4,26-dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]octacosa-1(25),2(7),3,5,10,12,14(28),15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol)

3D Structure for NP0182764 (4,26-dichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]octacosa-1(25),2(7),3,5,10,12,14(28),15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol)