NP-MRD: Showing NP-Card for (20e)-4,6,23-trichloropentacyclo[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 (NP0184979)

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Record Information

Version

2.0

Created at

2022-09-04 00:15:07 UTC

Updated at

2022-09-04 00:15:07 UTC

NP-MRD ID

NP0184979

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(20e)-4,6,23-trichloropentacyclo[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

(20Z)-4,6,23-trichloropentacyclo[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 halophenols. These are aromatic compounds containing benzene substituted by a hydroxyl group and a halogen atom. Based on a literature review very few articles have been published on (20Z)-4,6,23-trichloropentacyclo[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.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100073D          

 54 58  0  0  0  0            999 V2000
    4.3521   -1.3717   -2.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -1.6347   -2.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937   -2.3487   -3.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -2.6159   -3.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -2.1951   -2.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -1.5554   -1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -1.2114   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -0.3587    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934    0.8886    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947    1.7510    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828    1.3747    2.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482    0.1554    1.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136   -0.7041    0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031   -1.8837    0.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031    3.0273    1.3821 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1375    2.7694    2.0408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9147    3.7852    1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    3.4665    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173    4.4490    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151    5.7189    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    6.8642    0.2846 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    6.0351    1.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 30  2  0  0  0  0
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M  END

     RDKit          3D

 54 58  0  0  0  0  0  0  0  0999 V2000
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    3.0110   -1.6347   -2.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202100073D          

 54 58  0  0  0  0            999 V2000
    4.3521   -1.3717   -2.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -1.6347   -2.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937   -2.3487   -3.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2611   -2.1951   -2.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0844    1.2217    1.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -1.6978   -1.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829   -2.4586   -2.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874   -0.7666   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -2.6707   -4.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -3.1415   -4.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727   -1.2810   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    1.1917   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398    2.0187    2.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   -0.1360    2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -2.4707    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    3.4725    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    3.7569    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104    1.7557    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    2.7658    3.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674    4.2095   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813    7.3185    3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    2.7885   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039    0.6064   -2.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677    0.3713    2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -2.0730   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -3.3967   -2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0  0  0  0
 15 10  1  0  0  0  0
 32 33  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  2  0  0  0  0
 18 17  2  0  0  0  0
  8 13  1  0  0  0  0
 27 26  2  0  0  0  0
 13 12  2  0  0  0  0
 17 24  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  2  0  0  0  0
 29 28  2  0  0  0  0
  8  7  1  0  0  0  0
 13 14  1  0  0  0  0
 24 22  2  0  0  0  0
  7  6  2  0  0  0  0
 26 32  1  0  0  0  0
  6  5  1  0  0  0  0
 22 20  1  0  0  0  0
  5  4  2  0  0  0  0
 32 30  2  0  0  0  0
  4  3  1  0  0  0  0
 20 19  2  0  0  0  0
  3  2  2  0  0  0  0
  2  7  1  0  0  0  0
 19 18  1  0  0  0  0
 30 29  1  0  0  0  0
  2  1  1  0  0  0  0
 22 23  1  0  0  0  0
 26 18  1  0  0  0  0
  5 35  1  0  0  0  0
 35 34  2  0  0  0  0
 17 16  1  0  0  0  0
 24 25  1  0  0  0  0
 29 34  1  0  0  0  0
 20 21  1  0  0  0  0
 16 15  1  0  0  0  0
 30 31  1  0  0  0  0
 28 51  1  0  0  0  0
 27 50  1  0  0  0  0
 33 52  1  0  0  0  0
 19 48  1  0  0  0  0
 23 49  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
  9 40  1  0  0  0  0
 12 42  1  0  0  0  0
 11 41  1  0  0  0  0
  6 39  1  0  0  0  0
  4 38  1  0  0  0  0
  3 37  1  0  0  0  0
 14 43  1  0  0  0  0
  1 36  1  0  0  0  0
 34 53  1  0  0  0  0
 35 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184979

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C2C([H])=C1C1=C([H])C(=C([H])C([H])=C1O[H])C([H])([H])C([H])([H])C1=C(C([H])=C(Cl)C(O[H])=C1Cl)C1=C([H])C([H])=C(\C([H])=C2\[H])C(Cl)=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H19Cl3O4/c29-22-13-19-17(26(31)28(22)35)7-2-15-4-10-24(33)21(12-15)20-11-14(3-9-23(20)32)1-5-16-6-8-18(19)27(34)25(16)30/h1,3-6,8-13,32-35H,2,7H2/b5-1-

> <INCHI_KEY>
YRJIHLSUELLWET-KTAJNNJTSA-N

> <FORMULA>
C28H19Cl3O4

> <MOLECULAR_WEIGHT>
525.81

> <EXACT_MASS>
524.0348922

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
51.96081555109612

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(20Z)-4,6,23-trichloropentacyclo[20.2.2.1^{10,14}.1^{15,19}.0^{2,7}]octacosa-1(25),2,4,6,10,12,14(28),15,17,19(27),20,22(26),23-tridecaene-5,13,16,24-tetrol

> <ALOGPS_LOGP>
6.86

> <JCHEM_LOGP>
8.768527193666666

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.704429072485939

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.334098787057944

> <JCHEM_PKA_STRONGEST_BASIC>
-5.566424385963619

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
142.4034

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(20Z)-4,6,23-trichloropentacyclo[20.2.2.1^{10,14}.1^{15,19}.0^{2,7}]octacosa-1(25),2,4,6,10,12,14(28),15,17,19(27),20,22(26),23-tridecaene-5,13,16,24-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 58  0  0  0  0  0  0  0  0999 V2000
    4.3521   -1.3717   -2.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -1.6347   -2.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937   -2.3487   -3.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -2.6159   -3.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -2.1951   -2.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1812   -1.2114   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9934    0.8886    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947    1.7510    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828    1.3747    2.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482    0.1554    1.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136   -0.7041    0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031   -1.8837    0.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031    3.0273    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    2.7694    2.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147    3.7852    1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    3.4665    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173    4.4490    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151    5.7189    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    6.8642    0.2846 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    6.0351    1.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856    7.2894    2.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338    5.0775    2.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    5.5411    3.4206 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    2.1427   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    1.9577   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971    0.7121   -1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -0.3905   -1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804   -0.2077   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -1.5172    0.8516 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    1.0447    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    1.2217    1.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -1.6978   -1.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829   -2.4586   -2.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874   -0.7666   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -2.6707   -4.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -3.1415   -4.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727   -1.2810   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    1.1917   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398    2.0187    2.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   -0.1360    2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -2.4707    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    3.4725    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    3.7569    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104    1.7557    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    2.7658    3.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674    4.2095   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813    7.3185    3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    2.7885   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039    0.6064   -2.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677    0.3713    2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -2.0730   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -3.3967   -2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 15 10  1  0
 32 33  1  0
 10  9  1  0
  9  8  2  0
 18 17  2  0
  8 13  1  0
 27 26  2  0
 13 12  2  0
 17 24  1  0
 12 11  1  0
 11 10  2  0
 29 28  2  0
  8  7  1  0
 13 14  1  0
 24 22  2  0
  7  6  2  0
 26 32  1  0
  6  5  1  0
 22 20  1  0
  5  4  2  0
 32 30  2  0
  4  3  1  0
 20 19  2  0
  3  2  2  0
  2  7  1  0
 19 18  1  0
 30 29  1  0
  2  1  1  0
 22 23  1  0
 26 18  1  0
  5 35  1  0
 35 34  2  0
 17 16  1  0
 24 25  1  0
 29 34  1  0
 20 21  1  0
 16 15  1  0
 30 31  1  0
 28 51  1  0
 27 50  1  0
 33 52  1  0
 19 48  1  0
 23 49  1  0
 16 46  1  0
 16 47  1  0
 15 44  1  0
 15 45  1  0
  9 40  1  0
 12 42  1  0
 11 41  1  0
  6 39  1  0
  4 38  1  0
  3 37  1  0
 14 43  1  0
  1 36  1  0
 34 53  1  0
 35 54  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0       4.352  -1.372  -2.191  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.011  -1.635  -2.151  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.494  -2.349  -3.230  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.124  -2.616  -3.306  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.261  -2.195  -2.289  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.816  -1.555  -1.176  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.181  -1.211  -1.106  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.625  -0.359   0.011  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.993   0.889   0.173  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.295   1.751   1.235  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.283   1.375   2.144  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.948   0.155   1.987  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.614  -0.704   0.938  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.303  -1.884   0.879  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.503   3.027   1.382  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.138   2.769   2.041  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.915   3.785   1.621  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.883   3.466   0.627  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.817   4.449   0.241  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.815   5.719   0.814  0.00  0.00           C+0
HETATM   21 Cl   UNK     0      -3.992   6.864   0.285  0.00  0.00          Cl+0
HETATM   22  C   UNK     0      -1.877   6.035   1.791  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.886   7.289   2.351  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.934   5.077   2.193  0.00  0.00           C+0
HETATM   25 Cl   UNK     0       0.206   5.541   3.421  0.00  0.00          Cl+0
HETATM   26  C   UNK     0      -1.983   2.143  -0.023  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.505   1.958  -1.330  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.597   0.712  -1.968  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.167  -0.391  -1.315  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.680  -0.208  -0.020  0.00  0.00           C+0
HETATM   31 Cl   UNK     0      -3.416  -1.517   0.852  0.00  0.00          Cl+0
HETATM   32  C   UNK     0      -2.587   1.045   0.613  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.084   1.222   1.883  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.216  -1.698  -1.997  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.183  -2.459  -2.408  0.00  0.00           C+0
HETATM   36  H   UNK     0       4.587  -0.767  -1.465  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.155  -2.671  -4.031  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.739  -3.142  -4.177  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.173  -1.281  -0.342  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.230   1.192  -0.543  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.540   2.019   2.982  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.718  -0.136   2.697  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.880  -2.471   0.227  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.380   3.473   0.386  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.080   3.757   1.962  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.210   1.756   1.819  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.242   2.766   3.134  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.567   4.210  -0.512  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.181   7.319   3.025  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.046   2.789  -1.865  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.204   0.606  -2.978  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.468   0.371   2.170  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.225  -2.073  -2.162  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.424  -3.397  -2.908  0.00  0.00           H+0
CONECT    1    2   36                                                       
CONECT    2    3    7    1                                                  
CONECT    3    4    2   37                                                  
CONECT    4    5    3   38                                                  
CONECT    5    6    4   35                                                  
CONECT    6    7    5   39                                                  
CONECT    7    8    6    2                                                  
CONECT    8    9   13    7                                                  
CONECT    9   10    8   40                                                  
CONECT   10   15    9   11                                                  
CONECT   11   12   10   41                                                  
CONECT   12   13   11   42                                                  
CONECT   13    8   12   14                                                  
CONECT   14   13   43                                                       
CONECT   15   10   16   44   45                                             
CONECT   16   17   15   46   47                                             
CONECT   17   18   24   16                                                  
CONECT   18   17   19   26                                                  
CONECT   19   20   18   48                                                  
CONECT   20   22   19   21                                                  
CONECT   21   20                                                            
CONECT   22   24   20   23                                                  
CONECT   23   22   49                                                       
CONECT   24   17   22   25                                                  
CONECT   25   24                                                            
CONECT   26   27   32   18                                                  
CONECT   27   28   26   50                                                  
CONECT   28   27   29   51                                                  
CONECT   29   28   30   34                                                  
CONECT   30   32   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33   26   30                                                  
CONECT   33   32   52                                                       
CONECT   34   35   29   53                                                  
CONECT   35    5   34   54                                                  
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    6                                                            
CONECT   40    9                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   19                                                            
CONECT   49   23                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
CONECT   52   33                                                            
CONECT   53   34                                                            
CONECT   54   35                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

RDKit          3D

54 58  0  0  0  0  0  0  0  0999 V2000
    4.3521   -1.3717   -2.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -1.6347   -2.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937   -2.3487   -3.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -2.6159   -3.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -2.1951   -2.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -1.5554   -1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -1.2114   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -0.3587    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934    0.8886    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947    1.7510    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828    1.3747    2.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482    0.1554    1.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136   -0.7041    0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031   -1.8837    0.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031    3.0273    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    2.7694    2.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147    3.7852    1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    3.4665    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173    4.4490    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151    5.7189    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    6.8642    0.2846 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    6.0351    1.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856    7.2894    2.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338    5.0775    2.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    5.5411    3.4206 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    2.1427   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    1.9577   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971    0.7121   -1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -0.3905   -1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804   -0.2077   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -1.5172    0.8516 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    1.0447    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    1.2217    1.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -1.6978   -1.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829   -2.4586   -2.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874   -0.7666   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -2.6707   -4.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -3.1415   -4.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727   -1.2810   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    1.1917   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398    2.0187    2.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   -0.1360    2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -2.4707    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    3.4725    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    3.7569    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104    1.7557    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    2.7658    3.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674    4.2095   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813    7.3185    3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    2.7885   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039    0.6064   -2.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677    0.3713    2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -2.0730   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -3.3967   -2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 15 10  1  0
 32 33  1  0
 10  9  1  0
  9  8  2  0
 18 17  2  0
  8 13  1  0
 27 26  2  0
 13 12  2  0
 17 24  1  0
 12 11  1  0
 11 10  2  0
 29 28  2  0
  8  7  1  0
 13 14  1  0
 24 22  2  0
  7  6  2  0
 26 32  1  0
  6  5  1  0
 22 20  1  0
  5  4  2  0
 32 30  2  0
  4  3  1  0
 20 19  2  0
  3  2  2  0
  2  7  1  0
 19 18  1  0
 30 29  1  0
  2  1  1  0
 22 23  1  0
 26 18  1  0
  5 35  1  0
 35 34  2  0
 17 16  1  0
 24 25  1  0
 29 34  1  0
 20 21  1  0
 16 15  1  0
 30 31  1  0
 28 51  1  0
 27 50  1  0
 33 52  1  0
 19 48  1  0
 23 49  1  0
 16 46  1  0
 16 47  1  0
 15 44  1  0
 15 45  1  0
  9 40  1  0
 12 42  1  0
 11 41  1  0
  6 39  1  0
  4 38  1  0
  3 37  1  0
 14 43  1  0
  1 36  1  0
 34 53  1  0
 35 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₁₉Cl₃O₄

Average Mass

525.8100 Da

Monoisotopic Mass

524.03489 Da

IUPAC Name

(20Z)-4,6,23-trichloropentacyclo[20.2.2.1^{10,14}.1^{15,19}.0^{2,7}]octacosa-1(25),2,4,6,10,12,14(28),15,17,19(27),20,22(26),23-tridecaene-5,13,16,24-tetrol

Traditional Name

(20Z)-4,6,23-trichloropentacyclo[20.2.2.1^{10,14}.1^{15,19}.0^{2,7}]octacosa-1(25),2,4,6,10,12,14(28),15,17,19(27),20,22(26),23-tridecaene-5,13,16,24-tetrol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C2C([H])=C1C1=C([H])C(=C([H])C([H])=C1O[H])C([H])([H])C([H])([H])C1=C(C([H])=C(Cl)C(O[H])=C1Cl)C1=C([H])C([H])=C(\C([H])=C2\[H])C(Cl)=C1O[H]

InChI Identifier

InChI=1S/C28H19Cl3O4/c29-22-13-19-17(26(31)28(22)35)7-2-15-4-10-24(33)21(12-15)20-11-14(3-9-23(20)32)1-5-16-6-8-18(19)27(34)25(16)30/h1,3-6,8-13,32-35H,2,7H2/b5-1-

InChI Key

YRJIHLSUELLWET-KTAJNNJTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as halophenols. These are aromatic compounds containing benzene substituted by a hydroxyl group and a halogen atom.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

2-halophenol
1-hydroxy-4-unsubstituted benzenoid
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	6.86	ALOGPS
logP	8.77	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	6.33	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	142.4 m³·mol⁻¹	ChemAxon
Polarizability	51.96 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

10186436

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21576527

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (20e)-4,6,23-trichloropentacyclo[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 (NP0184979)

MOL for NP0184979 ((20e)-4,6,23-trichloropentacyclo[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 NP0184979 ((20e)-4,6,23-trichloropentacyclo[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 NP0184979 ((20e)-4,6,23-trichloropentacyclo[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 NP0184979 ((20e)-4,6,23-trichloropentacyclo[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 NP0184979 ((20e)-4,6,23-trichloropentacyclo[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 NP0184979 ((20e)-4,6,23-trichloropentacyclo[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 NP0184979 ((20e)-4,6,23-trichloropentacyclo[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 NP0184979 ((20e)-4,6,23-trichloropentacyclo[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 NP0184979 ((20e)-4,6,23-trichloropentacyclo[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 NP0184979 ((20e)-4,6,23-trichloropentacyclo[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)